(1R,3aS,8aR)-1-methyl-7-propan-2-yl-1,2,3,3a,8,8a-hexahydroazulene-4-carboxylic acid
PubChem CID: 154496810
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCC=CC=C[C@@H][C@H]C7)[C@H]C)CC5)))))C=O)O))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3aS,8aR)-1-methyl-7-propan-2-yl-1,2,3,3a,8,8a-hexahydroazulene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCC2C=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BYNOGUXCVFZVPZ-MPKXVKKWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.2 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.672 |
| Synonyms | jatamansic acid, jatamansic-acid |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC=C(C)C(=O)O |
| Compound Name | (1R,3aS,8aR)-1-methyl-7-propan-2-yl-1,2,3,3a,8,8a-hexahydroazulene-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.121952199999999 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)11-5-7-13(15(16)17)12-6-4-10(3)14(12)8-11/h5,7,9-10,12,14H,4,6,8H2,1-3H3,(H,16,17)/t10-,12-,14-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1CC(=CC=C2C(=O)O)C(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536