(1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
PubChem CID: 10805526
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| 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 | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@@H]C=C6)[C@@H]O)C[C@H][C@@]6C)CC=O)C[C@]6C)CO |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC3=CCCCC3C2C1 |
| Inchi Key | IELVJZDCYZGSKG-BGSOWLKRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | trifolione b |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=O, CC=C(C)C, CO |
| Compound Name | (1S,4aR,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| 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 |
| Inchi | InChI=1S/C20H30O3/c1-5-18(2)7-6-15-14(11-18)16(23)8-17-19(3,12-21)9-13(22)10-20(15,17)4/h5,11,15-17,21,23H,1,6-10,12H2,2-4H3/t15-,16+,17-,18-,19-,20+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC(=O)C[C@]3(C)CO)C)O)C=C |
| 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 Sagittaria Trifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145