Ambrosic acid
PubChem CID: 75368818
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| Compound Synonyms | Ambrosic acid, 6617-14-7, CHEMBL4473325, CHEBI:182484, (3aR)-2,3,4,5,6,7,8,8a-Octahydro-4beta,8abeta-dimethyl-alpha-methylene-1-oxo-1H-3a,6alpha-epoxyazulene-7beta-acetic acid, AKOS040734564, NCGC00385910-01, NS00097062, 2-[(1R,5S,7R,8S,10S)-5,10-dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid, NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCC(CCC12)C3 |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | OC=O)C=C)[C@H]C[C@]C)C=O)CC[C@]5O[C@H]9C[C@@H]5C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | OC1CCC23CCC(CCC12)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1R,5S,7R,8S,10S)-5,10-dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | O=C1CCC23CCC(CCC12)O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZONXEWIGPLHXNT-ULEBWITMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.129 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.899 |
| Synonyms | ambrosic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)O, CC(C)=O, COC |
| Compound Name | Ambrosic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2980901999999994 |
| Inchi | InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](C[C@]3([C@@]1(O2)CCC3=O)C)C(=C)C(=O)O |
| Nring | 3.0 |
| 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 Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all