Jasmolactone A
PubChem CID: 14488033
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| Compound Synonyms | Jasmolactone A, Methyl (1R,4as,9S,9as)-1-hydroxy-9-(2-(4-hydroxyphenyl)ethoxy)-6-oxo-1H,4ah,5H,6H,8H,9H,9ah-pyrano(3,4-D)oxepine-4-carboxylic acid, Methyl (1R,4as,9S,9as)-1-hydroxy-9-[2-(4-hydroxyphenyl)ethoxy]-6-oxo-1H,4ah,5H,6H,8H,9H,9ah-pyrano[3,4-D]oxepine-4-carboxylic acid, methyl (1R,4aS,9S,9aS)-9-(2-(3,4-dihydroxyphenyl)ethoxy)-1-hydroxy-6-oxo-1,4a,5,8,9,9a-hexahydropyrano(3,4-d)oxepine-4-carboxylate, methyl (1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-1,4a,5,8,9,9a-hexahydropyrano[3,4-d]oxepine-4-carboxylate, CHEMBL482595, 125339-15-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCCC2CCCCC2)C2CCCCC2C1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6CC=O)OC[C@H]7OCCcccccc6)O))O)))))))))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | OC1CC2CCOCC2C(OCCC2CCCCC2)CO1 |
| Classyfire Subclass | Tyrosols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-1,4a,5,8,9,9a-hexahydropyrano[3,4-d]oxepine-4-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O9 |
| Scaffold Graph Node Bond Level | O=C1CC2C=COCC2C(OCCc2ccccc2)CO1 |
| Inchi Key | NPXNCEUATMBJHB-XIANHYIHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | jasmolactone a |
| Esol Class | Soluble |
| Functional Groups | COC, COC(=O)C1=CO[C@@H](O)CC1, COC(C)=O, cO |
| Compound Name | Jasmolactone A |
| Exact Mass | 394.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 394.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O9/c1-25-18(23)12-8-28-19(24)17-11(12)7-16(22)27-9-15(17)26-5-4-10-2-3-13(20)14(21)6-10/h2-3,6,8,11,15,17,19-21,24H,4-5,7,9H2,1H3/t11-,15-,17+,19-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(=O)OC[C@H]2OCCC3=CC(=C(C=C3)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Multiflorum (Plant) Rel Props:Source_db:npass_chem_all