Horminone
PubChem CID: 2751795
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| Compound Synonyms | Horminone, 21887-01-4, OR166S9YJA, (4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione, CHEBI:73128, 4b,5,6,7,8,8a,9,10-Octahydro-3,10-dihydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-1,4-phenanthrenedione, (7alpha)-7,12-dihydroxyabieta-8,12-diene-11,14-dione, NSC-122418, NSC-294577, UNII-OR166S9YJA, CHEMBL517846, SCHEMBL22861891, DTXSID401318668, HY-N4033, 7-Hydroxyroyleanone, NSC 294577, CCG-35539, AKOS004901856, FS-9578, NSC 122418, NSC 294577, DA-64238, CS-0024488, 7alpha-12-Hydroxy-8,12-abietadiene-11,14-dione, Q27140327, 2-(1-METHYLETHYL)-, (4BS-(4B.ALPHA.,8A.BETA.,10.BETA.))-, 7alpha-Hydroxyroyleanone or 7alpha,12-Dihydroxy-8,12-abietadiene,11,14-dione, PODOCARPA-8,12-DIENE-11,14-DIONE, 7.ALPHA.,12-DIHYDROXY-13-ISOPROPYL-, (4bS,8aS,10R)-3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl- 1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione, 1,4-PHENANTHRENEDIONE, 4B,5,6,7,8,8A,9,10-OCTAHYDRO-3,10-DIHYDROXY-4B,8,8-TRIMETHYL-, 1,4-PHENANTHRENEDIONE, 4B,5,6,7,8,8A,9,10-OCTAHYDRO-3,10-DIHYDROXY-4B,8,8-TRIMETHYL-2-(1-METHYLETHYL)-, (4BS,8AS,10R)-, 1,4-Phenanthrenedione, 4b,5,6,7,8,8a,9,10-octahydro-3,10-dihydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS-(4balpha,8abeta,10beta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | O[C@@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=CCC)C))C=O)C6=O))))O))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(C1=O)C1CCCCC1CC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WAZYPYJGZYLHHT-JGRMJRGVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -4.18 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.218 |
| Synonyms | horminone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)C(C)=C(C)C(=O)C1=O, CO |
| Compound Name | Horminone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.203928 |
| Inchi | InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21-22H,6-9H2,1-5H3/t11-,12+,20+/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coprosma Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Persicaria Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Salvia Mukerjeei (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138 - 11. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9011311 - 12. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:ISBN:9788172363093 - 13. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Stylotrichium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients