Pectinolide A
PubChem CID: 10041041
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| Compound Synonyms | PECTINOLIDE A, ((2S,3S)-2-((Z,3S)-3-acetyloxyhept-1-enyl)-6-oxo-2,3-dihydropyran-3-yl) acetate, [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate, CHEMBL519474, 149155-54-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | CCCC[C@H]OC=O)C)))/C=C[C@@H]OC=O)C=C[C@@H]6OC=O)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALTFKBHIGVQJSX-RTJHIJBXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5625 |
| Logs | -2.923 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.901 |
| Synonyms | pectinolide a |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC(=O)OC, O=C1C=CCCO1 |
| Compound Name | Pectinolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 310.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5624452 |
| Inchi | InChI=1S/C16H22O6/c1-4-5-6-13(20-11(2)17)7-8-15-14(21-12(3)18)9-10-16(19)22-15/h7-10,13-15H,4-6H2,1-3H3/b8-7-/t13-,14-,15-/m0/s1 |
| Smiles | CCCC[C@@H](/C=C\[C@H]1[C@H](C=CC(=O)O1)OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Pectinata (Plant) Rel Props:Source_db:npass_chem_all