(1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one
PubChem CID: 44143718
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| Compound Synonyms | MLS000574940, CHEMBL1897212, HMS2267D05, SMR001215796 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCCC12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC/C=C/CC[C@@]C)[C@H]C)CC=O)[C@@H][C@@H]6CCC=CC7)C)))))))))))))CO |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCCC2CCCCCC12 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P43220, Q9NUW8, Q03431 |
| Iupac Name | (1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCC=CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SQKQROXBIUWNIQ-UVJHWCRFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -2.618 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.595 |
| Synonyms | pilosanone a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(C)=O, CC=C(C)C, CO |
| Compound Name | (1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4058326 |
| Inchi | InChI=1S/C20H32O3/c1-14-5-4-6-18-17(11-14)19(23)12-15(2)20(18,3)9-7-16(13-22)8-10-21/h5,8,15,17-18,21-22H,4,6-7,9-13H2,1-3H3/b16-8-/t15-,17+,18+,20+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@H]2CC(=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)/CO)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bidens Pilosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Calea Pilosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Curculigo Pilosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Elsholtzia Pilosa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Pilosa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Isolona Pilosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Oleandra Pilosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Portulaca Guadrifida (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Portulaca Obracea (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Portulaca Quadrifida (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Portulaca Tuberosa (Plant) Rel Props:Reference:ISBN:9780387706375 - 16. Outgoing r'ship
FOUND_INto/from Vepris Pilosa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Vigna Pilosa (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Viola Pilosa (Plant) Rel Props:Reference: