(1S,2S,4aR,4bR,8aS,9S,10aR)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,9-diol
PubChem CID: 101316718
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Cheilanthane sesterterpenoids |
| Deep Smiles | OC/C=C/CC[C@@H][C@@]C)O)CC[C@H][C@@]6C)C[C@H]O)[C@@H][C@]6C)CCCC6C)C)))))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4aR,4bR,8aS,9S,10aR)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,9-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H44O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1CCCCC12 |
| Inchi Key | QVSOUBMAPDSQTQ-FFGPLNCXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cheilanthatriol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CO |
| Compound Name | (1S,2S,4aR,4bR,8aS,9S,10aR)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,9-diol |
| Exact Mass | 392.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 392.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H44O3/c1-17(11-15-26)8-9-20-24(5)16-18(27)21-22(2,3)12-7-13-23(21,4)19(24)10-14-25(20,6)28/h11,18-21,26-28H,7-10,12-16H2,1-6H3/b17-11+/t18-,19+,20-,21-,23+,24+,25-/m0/s1 |
| Smiles | C/C(=C\CO)/CC[C@@H]1[C@@](CC[C@H]2[C@]1(C[C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesterterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cheilanthes Farinosa (Plant) Rel Props:Reference:ISBN:9788185042145