Estrone
PubChem CID: 5870
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| Compound Synonyms | estrone, 53-16-7, folliculin, OESTRONE, Theelin, Thelykinin, Ketohydroxyestrin, estrovarin, Estrugenone, Kestrone, Estron, Tokokin, Disynformon, Folliculine, Follicunodis, Glandubolin, Hiestrone, Hormestrin, Oestroform, Oestronum, Oestroperos, Destrone, Femidyn, Folipex, Folisan, Menagen, Oestrin, 1,3,5(10)-Estratrien-3-ol-17-one, Kolpon, Estrone-A, Ketohydroxyoestrin, Cristallovar, Endofolliculina, Aquacrine, Crinovaryl, Crystogen, Estrusol, Folikrin, Follestrine, Follestrol, Hormofollin, Hormovarine, Ketodestrin, Menformon, Mestronaq, Ovifollin, Perlatan, Solliculin, Thelestrin, Thynestron, Wynestron, 3-Hydroxyestra-1,3,5(10)-trien-17-one, Unden, Estrona, Femestrone injection, Estrogenic Substance, Ovex (tablets), estrol, Estrona [Spanish], Folliculine benzoate, Fem-O-Gen, Estronum [INN-Latin], Estrona [INN-Spanish], Estronum, Estra-1,3,5(10)-trien-17-one, 3-hydroxy-, Ketohydroxy-Estratriene, E(sub 1), Folliculinum, 3-Hydroxy-oestra-1,3,5(10)-trien-17-one, 3-Hydroxy-17-keto-estra-1,3,5-triene, 1,3,5(10)-Oestratrien-3-ol-17-one, delta-1,3,5-Estratrien-3beta-ol-17-one, delta-1,3,5-Oestratrien-3beta-ol-17-one, delta-1,3,5-estratrien-3-beta-ol-17-one, 3-Hydroxyestra-1,3,5(10)-triene-17-one, delta-1,3,5-oestratrien-3-beta-ol-17-one, (+)-Estrone, Estrone (E1), 3-Hydroxy-17-keto-oestra-1,3,5-triene, CCRIS 285, (+/-)-Oestrone, 3-Hydroxy-1,3,5(10)-estratrien-17-one, (+/-)-Estrone, Aquest, Estrone DL-form [MI], HSDB 3324, Unden (pharmaceutical), Estrone, (+/-)-, NATURAL ESTROGENIC SUBSTANCE-ESTRONE, 1,3,5-Estratrien-3-ol-17-one, NSC 9699, (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one, 19973-76-3, EINECS 200-164-5, UNII-2DI9HA706A, Estrone (Standard), BRN 1915077, DTXSID4022367, Estradiol metabolite e1, 3-hydroxy-estra-1,3,5(10)-trien-17-one, NSC-9699, WAY 164397, Estrone [USP:INN:BAN], CHEMBL1405, MLS000028475, 2DI9HA706A, DTXCID402367, X9XKA379T9, CHEBI:17263, EC 200-164-5, 3-08-00-01171 (Beilstein Handbook Reference), Estra-1,3,5(10)-trien-17-one, 3-hydroxy-, (+/-)-, Estronum (INN-Latin), SMR000058338, Estrona (INN-Spanish), Unigen, 3-hydroxyl-1,3,5(10)-estratien-17-one, ESTRONE (MART.), ESTRONE [MART.], ESTRONE (USP-RS), ESTRONE [USP-RS], Estrone (USP:INN:BAN), (13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one, [2,4,6,7-3H]-E1, ESTRONE (USP MONOGRAPH), ESTRONE [USP MONOGRAPH], hydroxyestrones, Unden (pharmaceutical) (VAN), (9beta,13alpha)-3-Hydroxyestra-1,3,5(10)-Trien-17-One, Oestrone [Steroidal oestrogens], Follidrin (tablets), MFCD00003620, (1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one, (8R,9S,13S,14S)-3-HYDROXY-13-METHYL-6,7,8,9,11,12,13,14,15,16-DECAHYDRO-17H-CYCLOPENTA(A)PHENANTHREN-17-ONE, Estrone (TN), ETHINYLESTRADIOL IMPURITY C (EP IMPURITY), ETHINYLESTRADIOL IMPURITY C [EP IMPURITY], Estrone (JAN/USP/INN), UNII-X9XKA379T9, 1,3,5-Oestratrien-3-ol-17-one, CAS-53-16-7, NCGC00015423-03, J3Z, CMC_13458, Estrone, 15, Estrone1516, ESTRONE [VANDF], Opera_ID_330, ESTRONE [HSDB], Estrone, >=99%, ESTRONE [INN], ESTRONE [JAN], ESTRONE [MI], Prestwick0_000914, Prestwick1_000914, Prestwick2_000914, Prestwick3_000914, Spectrum5_002047, E0026, ESTRONE [WHO-DD], bmse000549, E 9750, FOLLICULINUM [HPUS], Lopac0_000513, SCHEMBL21702, BSPBio_000788, MLS001077340, MLS002695951, MLS006011890, BIDD:ER0145, ESTRONE [ORANGE BOOK], SPBio_002977, BPBio1_000868, GTPL2818, MEGxm0_000444, SGCUT00128, Estrone 1.0 mg/ml in Methanol, ACon0_000083, ACon1_000122, BDBM17289, HY-B0234R, [2,4,6,7-3H]-Estrone, G03CA07, G03CC04, HMS1570H10, HMS2090E22, HMS2097H10, HMS2232O15, HMS3261H07, HMS3714H10, BCP13336, HY-B0234, to_000049, Tox21_113567, Tox21_201375, Tox21_303651, Tox21_500513, BBL033470, BL-090, LMST02010004, s1665, STK801833, AKOS005622512, AKOS007930641, Tox21_113567_1, AC-1395, CCG-204604, DB00655, DS-6316, Estrone 100 microg/mL in Acetonitrile, FE22839, LP00513, SDCCGSBI-0050497.P002, SMP1_000123, NCGC00023643-03, NCGC00023643-04, NCGC00023643-05, NCGC00023643-06, NCGC00023643-07, NCGC00023643-08, NCGC00023643-09, NCGC00023643-10, NCGC00023643-11, NCGC00023643-12, NCGC00023643-13, NCGC00023643-15, NCGC00023643-16, NCGC00023643-22, NCGC00179433-01, NCGC00179433-02, NCGC00179433-03, NCGC00257402-01, NCGC00258926-01, NCGC00261198-01, Estrone, meets USP testing specifications, D1,3,5(10)-Estratrien-3-ol-17-one, 3-Hydroxyoestra-1,3,5(10)-trien-17-one, AB00382990, CS-0694877, Estrone, VETRANAL(TM), analytical standard, EU-0100513, NS00010299, 3-hydroxy-estra-1,3,5(10)-triene-17-one, C00468, D00067, EN300-120636, AB00382990-16, AB00382990-17, AB00382990_18, estra-1(10),2,4-trien-17-one, 3-hydroxy-, 3-Hydroxyestra-1,3,5(10)-trien-17-one, Estrone, Q414986, SR-01000000085, SR-01000075867, SR-01000000085-3, SR-01000075867-1, BRD-K81839095-001-04-6, BRD-K81839095-001-25-1, BRD-K81839095-001-30-1, ESTRADIOL HEMIHYDRATE IMPURITY A [EP IMPURITY], 86C77018-146D-4603-ACEA-CA0D8C4F1E2C, Estrone, European Pharmacopoeia (EP) Reference Standard, Z1530425070, Estrone, United States Pharmacopeia (USP) Reference Standard, Estrone, Pharmaceutical Secondary Standard, Certified Reference Material, (8R,13S)-3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one, 200-164-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCC1C3CCCCC3CCC21 |
| Np Classifier Class | Estrane steroids |
| Deep Smiles | Occcccc6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C |
| Heavy Atom Count | 20.0 |
| Pathway Kegg Map Id | map00150, map00920 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | A trace constituent of plant tissues, e.g. seeds of date (Phoenix dactylifera) and pomegranate (Punica granatum). Estrone is found in many foods, some of which are cauliflower, sweet rowanberry, carrot, and coconut. |
| Scaffold Graph Node Level | OC1CCC2C1CCC1C3CCCCC3CCC21 |
| Classyfire Subclass | Estrane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Enzyme Uniprot Id | P49888, Q9BY64, P06133, P22310, P36537, P16662, P54855, Q9Y4X1, P22309, O60656, Q9HAW9, P35503, Q9HAW8, O75795, P19224, P35504, O75310, Q9HAW7, P04278, P03372, Q6UWM9, A0N0X8, Q6NWU0 |
| Uniprot Id | P51689, P51690, P49888, P37059, Q9BY64, Q92506, Q9Y6L6, P06133, P22310, P36537, P16662, P54855, Q9Y4X1, P22309, O60656, Q9HAW9, P35503, Q9HAW8, O75795, P19224, P35504, O75310, P08842, Q9HAW7, Q8NBQ5, P14061, P56937, P08684, P11712, P33261, P05181, Q9HB55, Q16678, P33260, P24903, Q8N118, P20813, P20815, P04798, Q16696, P24462, P13584, Q86W10, P05177, P11511, P10632, Q96SQ9, P51589, P20853, P11509, P04278, P02768, P03372, O14756, Q6UWM9, A0N0X8, Q53GQ0, Q9Y694, Q5DT02, Q5DSZ6, Q5DSZ7, Q6NWU0, P08185, P49884, P19785, Q92731, Q62986, Q9GK37, Q63449, n.a., P02545, P19838, P0A6C1, Q16665, Q01453, P97697, Q194T2, P54132, Q99714, Q16236, Q96QE3, P83916, Q9UNA4, P10275, P12530, Q690N0, P41595, P31645, P15207, Q9UNQ0, P46720, Q9NUW8, Q13148, Q9NPD5, Q03431, O95398, P15289, P54803, Q9BPX1, O95342, P0DTD1, P37840 |
| Iupac Name | (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT248, NPT108, NPT894, NPT1587, NPT483, NPT163, NPT211, NPT796, NPT58, NPT149, NPT109, NPT208, NPT1731, NPT291, NPT295, NPT1422, NPT441, NPT920 |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Estrane steroids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C1CCC1c3ccccc3CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNXHEGUUPJUMQT-CBZIJGRNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.894 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.627 |
| Synonyms | (+)-Estrone, 1,3,5-Estratrien-3-ol-17-one, 1,3,5-Oestratrien-3-ol-17-one, 1,3,5(10)-Estratrien-3-ol-17-one, 1,3,5(10)-Oestratrien-3-ol-17-one, 3-Hydroxy-1,3,5(10)-estratrien-17-one, 3-Hydroxy-1,3,5(10)-oestratrien-17-one, 3-Hydroxy-17-keto-estra-1,3,5-triene, 3-hydroxy-estra-1,3,5(10)-trien-17-one, 3-Hydroxy-oestra-1,3,5(10)-trien-17-one, 3-Hydroxyestra-1,3,5(10)-17-one, 3-Hydroxyestra-1,3,5(10)-trien-17-one, 3-Hydroxyestra-1,3,5(10)-trien-17-one, 9CI, 3-Hydroxyestra-1,3,5(10)-triene-17-one, 3-Hydroxyestra-1(10),2,4-trien-17-one, 3-Hydroxyoestra-1,3,5(10)-trien-17-one, 5(10)-estratrien-17-one, D1,3,5(10)-Estratrien-3-ol-17-one, Estra-1,3,5(10)-trien-17-one, 3-hydroxy-, Estra-1(10),2,4-trien-17-one, 3-hydroxy-, Estrone (usan), Estrusol, Follestrine, Follestrol, Follicular hormone, Folliculin, Hormovarine, Oestrin, Oestrone, Oestrone, BAN, Ovifollin, Solliculin, Estrone, (+-)-isomer, Hyrex brand OF estrone, Estrone, (9 beta)-isomer, Estrovarin, Kestrone, Wehgen, Estrone, (8 alpha)-isomer, Hauck brand OF estrone, Unigen, Vortech brand OF estrone, estrone |
| Substituent Name | Estrogen-skeleton, Oxosteroid, 17-oxosteroid, Hydroxysteroid, 3-hydroxysteroid, Phenanthrene, Tetralin, Benzenoid, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cO |
| Compound Name | Estrone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.7102063999999997 |
| Inchi | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Estrogens and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:fooddb_chem_all - 30. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Salsola Kali (Plant) Rel Props:Reference:ISBN:9788185042114 - 33. Outgoing r'ship
FOUND_INto/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788171360536 - 40. Outgoing r'ship
FOUND_INto/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all