Lappaol B
PubChem CID: 46173977
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| Compound Synonyms | LAPPAOL B, UNII-E9QPE836PM, E9QPE836PM, NSC-287067, 2(3H)-Furanone, 3-(((2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl)methyl)-4-((3,4-dimethoxyphenyl)methyl)dihydro-, (3R,4R)-, CHEBI:81274, AKOS040763484, C17685, Q27155215 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCC2CC(C3CCCCC3)CC2C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans, Neolignans |
| Deep Smiles | COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC)))))))))))))ccc6O[C@@H][C@H]5CO)))cccccc6)OC)))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCC2OC(C3CCCCC3)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H34O9 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)CC(c1ccccc1)O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNSPNZVXPUCWMJ-WHNHDLKRSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3870967741935484 |
| Logs | -4.473 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.396 |
| Synonyms | lappaol b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC |
| Compound Name | Lappaol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 550.6 |
| 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 |
| Esol | -5.572744800000002 |
| Inchi | InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C(=C3)OC)O[C@@H]([C@H]4CO)C5=CC(=C(C=C5)O)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all