(1R,4bR,7R,9R,10aR)-1-(hydroxymethyl)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
PubChem CID: 463087
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| Compound Synonyms | Active Diterpenediol Principle of T. riparia, 8(14)15-Sandaracopimaradiene-7.alpha., 18-diol, (1R,4bR,7R,9R,10aR)-1-(hydroxymethyl)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H]C=C6)[C@H]O)C[C@@H]C6C)CCC[C@@]6C)CO |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4bR,7R,9R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O2 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCCCC3C2CCC1 |
| Inchi Key | FQRUMNRVRNVNSI-VBROXRQCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | triterpenediol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, CO |
| Compound Name | (1R,4bR,7R,9R,10aR)-1-(hydroxymethyl)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| 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/C20H32O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19-,20?/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3C2(CCC[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 Myrica Esculenta (Plant) Rel Props:Reference:ISBN:9788171360536