Hinokiic acid
PubChem CID: 12310495
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| Compound Synonyms | hinokiic acid, Hinokiate, (1aR,4aS,8aS)-4a,8,8-trimethyl-1,1a,4,5,6,7-hexahydrocyclopropa(j)naphthalene-2-carboxylic acid, (1aR,4aS,8aS)-4a,8,8-trimethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene-2-carboxylic acid, MLS001143538, CHEMBL2373695, HMS2268E10, SMR001215721, 546-53-2 |
|---|---|
| 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 | C1CCC23CC2CCCC3C1 |
| Np Classifier Class | Thujopsane sesquiterpenoids |
| Deep Smiles | OC=O)C=CC[C@][C@@][C@H]6C3))CC)C)CCC6)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CC2CCCC3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aR,4aS,8aS)-4a,8,8-trimethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC23CCCCC3C1 |
| Inchi Key | QATLFHOGPLMQHU-CQDKDKBSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hinokiic acid |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)O |
| Compound Name | Hinokiic 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/c1-13(2)6-4-7-14(3)8-5-10(12(16)17)11-9-15(11,13)14/h5,11H,4,6-9H2,1-3H3,(H,16,17)/t11-,14-,15-/m0/s1 |
| Smiles | C[C@@]12CCCC([C@@]13C[C@H]3C(=CC2)C(=O)O)(C)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 Juniperus Recurva (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Squamata (Plant) Rel Props:Reference:ISBN:9788185042138