Jasmolactone B
PubChem CID: 11049569
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| Compound Synonyms | Jasmolactone B, 2-(3,4-dihydroxyphenyl)ethyl (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, 2-(3,4-dihydroxyphenyl)ethyl (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, CHEMBL530342, 125339-16-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCCC2CCCCC2)C2CCCC(C(C)CCCC3CCCCC3)C2C1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | O=COC[C@H][C@@H][C@H]C7)C=CO[C@H]6O))))C=O)OCCcccccc6)O))O))))))))))))OCCcccccc6)O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | OC1CC2C(C(O)OCCC3CCCCC3)COCC2C(OCCC2CCCCC2)CO1 |
| Classyfire Subclass | Tyrosols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl (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 | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O11 |
| Scaffold Graph Node Bond Level | O=C1CC2C(C(=O)OCCc3ccccc3)=COCC2C(OCCc2ccccc2)CO1 |
| Inchi Key | GJLGUDQPCIWEPW-MATHTASDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | jasmolactone b, jasmolactone d |
| Esol Class | Soluble |
| Functional Groups | COC, COC(=O)C1=CO[C@@H](O)CC1, COC(C)=O, cO |
| Compound Name | Jasmolactone B |
| Exact Mass | 516.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 516.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H28O11/c27-18-3-1-14(9-20(18)29)5-7-34-22-13-36-23(31)11-16-17(12-37-26(33)24(16)22)25(32)35-8-6-15-2-4-19(28)21(30)10-15/h1-4,9-10,12,16,22,24,26-30,33H,5-8,11,13H2/t16-,22-,24+,26-/m1/s1 |
| Smiles | C1[C@H]2[C@@H]([C@@H](COC1=O)OCCC3=CC(=C(C=C3)O)O)[C@@H](OC=C2C(=O)OCCC4=CC(=C(C=C4)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Multiflorum (Plant) Rel Props:Source_db:npass_chem_all