Selina-3,11-dien-14-oic acid
PubChem CID: 6431305
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| Compound Synonyms | Selina-3,11-dien-14-oic acid, OKCQGVKXNGQQFZ-IMORHIPNSA-N |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@@]CC6)C=CCC6)))C=O)O))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,7R)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | OKCQGVKXNGQQFZ-IMORHIPNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | selina-3,11-dien-14-olc acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C(=O)O |
| Compound Name | Selina-3,11-dien-14-oic acid |
| 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 |
| Inchi | InChI=1S/C15H22O2/c1-10(2)11-6-8-15(3)7-4-5-12(14(16)17)13(15)9-11/h5,11,13H,1,4,6-9H2,2-3H3,(H,16,17)/t11-,13?,15-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(CCC=C(C2C1)C(=O)O)C |
| 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 Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698252