Pectinolide B
PubChem CID: 10400831
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| Compound Synonyms | Pectinolide B, [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] Acetate, ((2S,3S)-2-((Z,3S)-3-hydroxyhept-1-enyl)-6-oxo-2,3-dihydropyran-3-yl) acetate, CHEMBL482600, 149155-55-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | CCCC[C@@H]/C=C[C@@H]OC=O)C=C[C@@H]6OC=O)C)))))))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| 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-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCCO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZBODODUGQIYKMF-MGTGEQGZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.425 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.481 |
| Synonyms | pectinolide b |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC(=O)OC, CO, O=C1C=CCCO1 |
| Compound Name | Pectinolide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 268.3 |
| 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 | -2.068415799999999 |
| Inchi | InChI=1S/C14H20O5/c1-3-4-5-11(16)6-7-13-12(18-10(2)15)8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b7-6-/t11-,12-,13-/m0/s1 |
| Smiles | CCCC[C@@H](/C=C\[C@H]1[C@H](C=CC(=O)O1)OC(=O)C)O |
| 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