Selina-4,11-dien-14-oic acid
PubChem CID: 6431310
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| Compound Synonyms | Selina-4,11-dien-14-oic acid, UPRJMZGSOCQFML-IAQYHMDHSA-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@@]C=CCCC6)))C=O)O)))C6))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 | 392.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,7R)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Inchi Key | UPRJMZGSOCQFML-IAQYHMDHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | selina-4,11-dien-14-olc acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C(=O)O |
| Compound Name | Selina-4,11-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 | 2.0 |
| 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/h11H,1,4-9H2,2-3H3,(H,16,17)/t11-,15-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(CCCC(=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:Source_db:npass_chem_all