(1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 10565597
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| Compound Synonyms | Compound NP-025053, AKOS040736886 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Norlabdane diterpenoids |
| Deep Smiles | CC=O)CC[C@H]C=C)CCC[C@]6C)CCC[C@]6C)C=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H28O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Inchi Key | WJXLWXJYJCBHME-NDNZDJEJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 14, 15-dinor-13-oxo-8(17)-labden-19-oic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(C)=O |
| Compound Name | (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H28O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h14-15H,1,5-11H2,2-4H3,(H,20,21)/t14-,15?,17+,18-/m0/s1 |
| Smiles | CC(=O)CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)O)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 Platycladus Orientalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729