Salvicin
PubChem CID: 6439003
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| Compound Synonyms | Salvicin, 104700-94-9, (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid, 1-Naphthalenecarboxylic acid, 3,4,4a,5,6,7,8,8a-octahydro-8-hydroxy-5-(5-hydroxy-3-methyl-3-pentenyl)-5,6,8a-trimethyl-, (4aR-(4aalpha,5alpha(E),6beta,8beta,8abeta))-, (4aR,5S,6R,8S,8aR)-8-hydroxy-5-((E)-5-hydroxy-3-methylpent-3-enyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC/C=C/CC[C@@]C)[C@H]C)C[C@@H][C@@][C@@H]6CCC=C6C=O)O)))))))C))O)))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O4 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | GTOZGWPAQKVWLE-DLOZJNQXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | salvicin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C(=O)O, CO |
| Compound Name | Salvicin |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O4/c1-13(9-11-21)8-10-19(3)14(2)12-17(22)20(4)15(18(23)24)6-5-7-16(19)20/h6,9,14,16-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24)/b13-9+/t14-,16-,17+,19+,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/C)CCC=C2C(=O)O)C)O |
| 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 Pulicaria Salviifolia (Plant) Rel Props:Reference:ISBN:9788185042138