Gitoxigenin
PubChem CID: 348482
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| Compound Synonyms | Gitoxigenin, 545-26-6, 16beta-Hydroxydigitoxigenin, UNII-G36K2H8SME, 16beta-Hydroxydisitoxigenin, EINECS 208-886-2, G36K2H8SME, 16-beta-Hydroxydigitoxigenin, 16.beta.-Hydroxydigitoxigenin, 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, CHEBI:38105, 3beta,14,16beta-Trihydroxy-5beta-card-20(22)-enolide, GITOXIGENIN [MI], NSC 407807, NSC-407807, BRN 0096483, 16.beta.-Hydroxydisitoxigenin, 3-beta,14,16-Trioxycarden-(20:22)-olid, 3-beta,14,16-Trioxy-digen-(20:22)-olid, DTXSID20878642, 5-18-04-00385 (Beilstein Handbook Reference), CARDOGENEN-(20:22)-TRIOL-(3-beta,14,16), NSC407807, 3-beta,14,16-Trioxy-digen-(20:22)-olid [German], 3-beta,14,16-Trioxycarden-(20:22)-olid [German], Cardogenen-(20:22)-triol-(3-beta,14,16) [German], delta(20,22)-2,14,16,21-tetrahydroxynorcholenic acid lactone, Card-20(22)-enolide, 3,14,16-trihydroxy-, (3-beta,5-beta,16-beta)-, Bigitaligenin, 5beta-Card-20(22)-enolide, 3beta,14,16beta-trihydroxy-, 5-beta-CARD-20(22)-ENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 5.beta.-Card-20(22)-enolide, 3.beta.,14,16.beta.-trihydroxy-, Card-20(22)-enolide, 3,14,16-trihydroxy-, (3beta,5beta,16beta)-, Card-20(22)-enolide, 3,14,16-trihydroxy-, (3.beta.,5.beta.,16.beta.)-, SR-05000002231, 3-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, 3-.beta.,14,16-Trioxycarden-(20:22)-olid, 16b-Hydroxydigitoxigenin, 3-.beta.,14,16-Trioxy-digen-(20:22)-olid, Cardogenen-(20:22)-triol-(3.beta.,14,16), 3,14,16-Trihydroxycard-20(22)-enolide, (3.beta.)-, SCHEMBL644087, CHEMBL464658, MEGxp0_001900, .delta.(20,22)-2,14,16,21-(Tetrahydroxy)norcholenic acid lactone, PVAMXWLZJKTXFW-VQMOFDJESA-N, BDBM225705, CS334, DTXCID401016684, 3-beta,14,16-beta-Trihydroxy-5-beta,14-beta-card-20(22)-enolide, LMST01120003, AKOS030490030, CCG-208473, HY-W127509, NCI60_003893, CS-0185737, NS00004870, Cardogenen-(20:22)-triol-(3beta,14,16), G89193, Q1527718, SR-05000002231-2, SR-05000002231-3, 3,14,16-Trihydroxycard-20(22)-enolide, (3beta)-, 3 beta,14,16 beta-trihydroxy-5 beta-card-20(22)-enolide, 5.beta.-Card-20(22)-enolide,14,16.beta.-trihydroxy-, .delta.(20,14,16,21-(Tetrahydroxy)norcholenic acid lactone, .delta.20,14,16,21-(Tetrahydroxy)norcholenic acid lactone, 5beta-Card-20(22)-enolide, 3beta,14,16beta-trihydroxy-(8CI), delta(20,22)-2,14,16,21-(Tetrahydroxy)norcholenic acid lactone, Card-20(22)-enolide, 3,14,16-trihydroxy-, (3beta,5beta,16beta)-(9CI), Card-20(22)-enolide,14,16-trihydroxy-, (3.beta.,5.beta.,16.beta.)-, 208-886-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a., P51151, Q16236, Q96QE3, P11473, P84022, P16473, O75496, Q99700, P43220, O42275, P81908, Q9NUW8, O75874 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT537 |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H34O5 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVAMXWLZJKTXFW-VQMOFDJESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.838 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.169 |
| Synonyms | gitoxigenin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO |
| Compound Name | Gitoxigenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.203224000000001 |
| Inchi | InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brevicalcaratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ammodendron Conollyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cirsium Dipsacolepis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cocculus Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Croton Rhamnifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cryptostegia Grandiflora (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Eria Subsessilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Hypericum Triquetrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Knightia Deplanchei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Lonicera Periclymenum (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Malva Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Anatomicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Myrica Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Plantago Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Ptilidium Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Rhododendron Farrerae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Scutellaria Seleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Solanum Racemigerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Teucrium Pestalozzae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Trifolium Apertum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Tripodanthus Acutifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Veronica Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Viguiera Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all