Ilicic acid
PubChem CID: 11876195
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| Compound Synonyms | ilicic acid, 4586-68-9, 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid, 1268477-79-7, 2-((2R,4AR,8R,8aR)-8-hydroxy-4a,8-dimethyldecahydronaphthalen-2-yl)acrylic acid, vachanic acid, CHEMBL408129, MEGxp0_000659, ACon1_002392, CHEBI:181639, HY-N4015, AKOS032428137, FS-9897, NCGC00169889-01, NCGC00169889-02, DA-64404, CS-0024443, BRD-K44501162-001-01-2, (2R,4aR,8R,8aR)-Decahydro-8-hydroxy-4a,8-dimethyl--methylene-2-naphthaleneacetic acid, Vachanic acid, (2R,8abeta)-Decahydro-8beta-hydroxy-4aalpha,8-dimethyl-alpha-methylene-2-naphthaleneacetic acid, NCGC00169889-02_C15H24O3_2-[(2R,4aR,8R,8aR)-8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl]acrylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=C[C@@H]CC[C@@][C@@H]C6)[C@]C)O)CCC6)))))C)))))C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FXKCXGBBUBCRPU-QHSBEEBCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.545 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.557 |
| Synonyms | ilicic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)O, CO |
| Compound Name | Ilicic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| 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 |
| Esol | -3.2633948 |
| Inchi | InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(=C)C(=O)O)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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