11alpha-Hydroxyandrosta-1,4-diene-3,17-dione
PubChem CID: 111337
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| Compound Synonyms | 7801-18-5, 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione, 3EYK2B885X, NSC-49006, (8S,9S,10R,11R,13S,14S)-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione, Kurchinin, NSC49006, EINECS 232-256-6, 11?-Hydroxyandrosta-1,4-dien-3,17-dione, 11-Hydroxy-1,4-androstadiene-3,17-dione, SPECS CIF0496, UNII-3EYK2B885X, 11-HADD, SCHEMBL4263753, BDBM91720, CHEBI:34139, 11.ALPHA.-HYDROXYBOLDIONE, DTXSID801277238, NSC 49006, DB-226136, NS00046927, 11alpha-hydroxyandrost-1,4-dien-3,17-dione, 11alpha-Hydroxyandrosta-1,4-dien-3,17-dione, 11I+/--Hydroxyandrosta-1,4-diene-3,17-dione, 11alpha-Hydroxyandrost-1,4-dien-3,17-dione, 9, 1,4-ANDROSTADIEN-11.ALPHA.-OL-3,17-DIONE, Q27115841, 11.ALPHA.-HYDROXYANDROSTA-1,4-DIEN-3,17-DIONE, 11.ALPHA.-HYDROXYANDROSTA-1,4-DIENE-3,17-DIONE, ANDROSTA-1,4-DIENE-3,17-DIONE, 11.ALPHA.-HYDROXY-, ANDROSTA-1,4-DIENE-3,17-DIONE, 11-HYDROXY-, (11.ALPHA.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCC(C)C4CCC23)C1 |
| Np Classifier Class | Androstane steroids |
| Deep Smiles | O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@H]6CCC5=O)))))C)))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCC(O)C4CCC23)C1 |
| Classyfire Subclass | Androstane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8S,9S,10R,11R,13S,14S)-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=C1)CCC1C2CCC2C(=O)CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHOLUHXKCIXGSR-GBHAUCNQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.809 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.991 |
| Synonyms | kurchinin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)C=CC1, CO |
| Compound Name | 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9939675999999995 |
| Inchi | InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C)O |
| Nring | 4.0 |
| 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 Alpinia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anisocycla Grandidieri (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bambusa Tulda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Croton Balsamifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all