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Androstenedione

PubChem CID: 6128

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Compound Synonyms androstenedione, Androst-4-ene-3,17-dione, 4-Androstene-3,17-dione, 63-05-8, 4-Androstenedione, Androtex, 3,17-Dioxoandrost-4-ene, delta-4-Androstenedione, Fecundin, SKF 2170, Androstendione, delta-4-Androsten-3,17-dione, Androstenedione [JAN], 4-ANDROSTENE-3-17-DIONE, 17-Ketotestosterone, NSC 9563, delta-(sup4)-Androsten-3,17-dione, delta(sup 4)-Androstene-3,17-dione, HSDB 7335, (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione, EINECS 200-554-5, delta4-androstenedione, DTXSID8024523, CHEBI:16422, Androstenedione (JAN), DELTA4-Androstene-3,17-dione, NSC9563, Delta(4)-androsten-3,17-dione, 4-ANDENDION, Delta(4)-androstene-3,17-dione, NSC-9563, .DELTA.4-Androstene-3,17-dione, 4-Androsten-3,17-dione, [4-14C]-androstenedione, ANDROSTENEDIONE [MI], D4-Androstene-3,17-dione, ANDROSTENEDIONE [HSDB], (4)-Androsten-3,17-dione, ANDROSTENEDIONE [VANDF], MLS000028510, DTXCID204523, ANDROSTENEDIONE [MART.], ANDROSTENEDIONE [WHO-DD], .delta.4-Androsten-3,17-dione, EC 200-554-5, 409J2J96VR, [4-14C]androst-4-ene-3,17-dione, NCGC00023902-06, SMR000058281, TESTOSTERONE IMPURITY A [EP IMPURITY], (4-14C)-androstenedione, delta-4-Androstene-3,17-dione, ANDROSTENEDIONE (MART.), (4-14C)androst-4-ene-3,17-dione, CAS-63-05-8, (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione, androst-4-ene-3,17-dione (androstenedione), TESTOSTERONE IMPURITY A (EP IMPURITY), Androstenedione (1.0 mg/mL in Acetonitrile), delta 4 Androstenedione, Androstenedione Solution in Acetonitrile, 100ug/mL, CHEMBL274826, 4 Androstene 3,17 dione, adione, UNII-409J2J96VR, (1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo(8.7.0.02,7.011,15)heptadec-6-ene-5,14-dione, (1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione, (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta(a)phenanthrene-3,17-dione, Androsten-3,17-dione, Opera_ID_1694, Spectrum5_002059, Therapeutic Androstenedione, Epitope ID:135869, androst-4-en-3,17-dione, BIDD:PXR0101, Lopac0_000114, SCHEMBL23272, delta(sup 4)-androstenedione, MLS000563086, MLS002152886, delta4-androsten-3,17-dione, GTPL2860, BDBM91713, Androst-4-en-3,17-dione, 2, HMS2231F18, Androstenedione, 1mg/ml in Methanol, delta(sup 4)-etiocholendione-3,17, delta(sup 4)androstene-3,17-dione, Tox21_110893, Tox21_202269, Tox21_300579, BBL033517, c1015, delta(sup 4)-androsten-3,17-dione, LMST02020007, MSK2287-100A, STK801871, AKOS005622710, Tox21_110893_1, CCG-204209, DB01536, .delta.-(sup4)-Androsten-3,17-dione, Estr-5-ene-3,17-diol,(3b,17b)-, NCGC00023902-03, NCGC00023902-04, NCGC00023902-05, NCGC00023902-07, NCGC00023902-08, NCGC00023902-09, NCGC00254238-01, NCGC00259818-01, 1ST2287-100A, AC-11042, AC-33197, Androstenedione, 3,17-Dioxo-4-andostene, FA156791, VS-12118, A0845, EU-0100114, NS00010905, WLN: L E5 B666 FV OV MUTJ A1 E1, A 9630, C00280, D00051, Q411064, SR-01000003096, SR-01000075697, SR-01000003096-4, SR-01000075697-1, 8F5F4DCB-1164-4F2C-B4E3-3B74F684B189, 4-Androstene-3,17-dione, VETRANAL(TM), analytical standard, Androstenedione (Androst-4-ene-3,17-dione) 1.0 mg/ml in Acetonitrile, (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione, (8R,10R,13S)-10,13-Dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione, 117598-81-9
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C4CCC(C)C4CCC23)C1
Np Classifier Class Androstane steroids
Deep Smiles O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C)))))))))C
Heavy Atom Count 21.0
Classyfire Class Steroids and steroid derivatives
Description Androst-4-en-3,17-dione, also known as androstenedione or delta(4)-androsten-3,17-dione, belongs to androgens and derivatives class of compounds. Those are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Thus, androst-4-en-3,17-dione is considered to be a steroid lipid molecule. Androst-4-en-3,17-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Androst-4-en-3,17-dione can be found in a number of food items such as naranjilla, purslane, common cabbage, and oval-leaf huckleberry, which makes androst-4-en-3,17-dione a potential biomarker for the consumption of these food products. Androst-4-en-3,17-dione can be found primarily in blood, cerebrospinal fluid (CSF), and urine, as well as throughout most human tissues. In humans, androst-4-en-3,17-dione is involved in a couple of metabolic pathways, which include androgen and estrogen metabolism and androstenedione metabolism. Androst-4-en-3,17-dione is also involved in a couple of metabolic disorders, which include 17-beta hydroxysteroid dehydrogenase III deficiency and aromatase deficiency. Moreover, androst-4-en-3,17-dione is found to be associated with rheumatoid arthritis, thyroid cancer , cushing's Syndrome, and schizophrenia. Androst-4-en-3,17-dione is a non-carcinogenic (not listed by IARC) potentially toxic compound.
Scaffold Graph Node Level OC1CCC2C(CCC3C4CCC(O)C4CCC23)C1
Classyfire Subclass Androstane steroids
Isotope Atom Count 0.0
Molecular Complexity 546.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P42330, P15538, P37059, Q92506, P51857, P31213, P18405, P37058, P08684, P11712, P33261, P05093, P05181, Q9HB55, Q16678, P33260, P24903, Q8N118, P20813, P20815, Q16696, P24462, P13584, Q86W10, P05177, P11511, P10632, Q96SQ9, P51589, P20853, P11509, P10275, P41159, O14756, P14060, P26439, P19099, A0N0X8, Q6FH62, Q8TDD0, Q1HB44, Q9H8P0, Q6NWU0, P08185, P04278, O35627, Q9GK37, P15207, P22443, Q72547, O15245, P02545, Q16637, n.a., P00352, Q01453, Q194T2, P28482, P54132, Q99714, Q6W5P4, P51450, P19793, P03372, Q9UNA4, O95149, P04150, Q12809, Q03181, P49798, P84022, P25094, O75496, P19838, Q16236, P10145, P51449, Q9NUW8, Q13148, Q9NR56, P06401, Q28590, P06186, O54939, P37840
Iupac Name (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Prediction Hob 0.0
Class Steroids and steroid derivatives
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT958, NPT894, NPT441, NPT483, NPT93, NPT94, NPT796, NPT282, NPT58, NPT149, NPT1416, NPT920
Xlogp 2.7
Superclass Lipids and lipid-like molecules
Subclass Androstane steroids
Gsk 4 400 Rule False
Molecular Formula C19H26O2
Scaffold Graph Node Bond Level O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1
Prediction Swissadme 0.0
Inchi Key AEMFNILZOJDQLW-QAGGRKNESA-N
Silicos It Class Moderately soluble
Fcsp3 0.7894736842105263
Logs -4.213
Rotatable Bond Count 0.0
State Solid
Logd 3.612
Synonyms 4-Androstene-3,17-dione, 4-ANDROSTENE-3-17-dione, delta(4)-Androsten-3,17-dione, delta(4)-Androstene-3,17-dione, Δ(4)-Androsten-3,17-dione, Δ(4)-Androstene-3,17-dione, (4)-Androsten-3,17-dione, 17-Ketotestosterone, 3,17-Dioxoandrost-4-ene, 4-Androsten-3,17-dione, 4-Androstenedione, Androst-4-ene-3,17-dione, Androstendione, D4-Androstene-3,17-dione, delta4-Androstenedione, Fecundin, delta 4 Androstenedione, delta-4-Androstenedione, 4 Androstene 3,17 dione, Androstenedione, delta4-Androstene-3,17-dione, Δ4-Androstene-3,17-dione, androstenedione
Esol Class Soluble
Functional Groups CC(=O)C=C(C)C, CC(C)=O
Compound Name Androstenedione
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 286.193
Formal Charge 0.0
Monoisotopic Mass 286.193
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 286.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.348273
Inchi InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Smiles C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Androgens and derivatives
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Tithymaloides (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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