(6aS,6bS,8aS,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one
PubChem CID: 46881919
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| Compound Synonyms | CHEMBL1092796, SCHEMBL20988640, BDBM50481948 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 |
| Deep Smiles | CC=CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=CC6=CC=O)C=C6C))O))))))))[C@]6CC%10))C)))C))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P0C6X7 |
| Iupac Name | (6aS,6bS,8aS,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC=C3C(CCC4C3CCC3CC=CCC34)C2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLMDVQMCMIGPEK-IPTPSVHJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.679 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.125 |
| Synonyms | iguesterin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=C(O)C(=O)C=C2CC(C)=CC=C21, CC=C(C)C |
| Compound Name | (6aS,6bS,8aS,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 404.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.1851828000000015 |
| Inchi | InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1 |
| Smiles | CC1=CC[C@@]2(CC[C@@]3(C4=CC=C5C(=C(C(=O)C=C5[C@@]4(CC[C@]3([C@@H]2C1)C)C)O)C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pamirensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Beaumontia Brevituba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Centaurea Hololeuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Chisocheton Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coleus Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gymnosporia Emarginata (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Gymnosporia Montana (Plant) Rel Props:Reference:ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Gymnosporia Senegalensis (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Gymnosporia Spinosa (Plant) Rel Props:Reference:ISBN:9788185042114 - 11. Outgoing r'ship
FOUND_INto/from Iryanthera Juruensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mandragora Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Peperomia Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rohdea Wattii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all