(1R,4aS,8aS)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 101317817
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| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O=CC=CC[C@@H][C@][C@H]6C=O)O)))C)CCCC6C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aS,8aS)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRXXFRKMFULWQZ-ZOWXZIJZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.223 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.5 |
| Synonyms | polygonic acid, polygonic-acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC=C(C)C=O |
| Compound Name | (1R,4aS,8aS)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| 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 | -4.088846 |
| Inchi | InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)11(14)6-5-10(9-16)12(15)13(17)18/h5,9,11-12H,4,6-8H2,1-3H3,(H,17,18)/t11-,12+,15-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC=C([C@@H]2C(=O)O)C=O)(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 Persicaria Hydropiper (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Lapathifolia (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Polygonum Aviculare (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Polygonum Hydropiper (Plant) Rel Props:Source_db:npass_chem_all