(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol
PubChem CID: 179443
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Melanoxin, (-)-, MELANOXIN, 25089-37-6, (2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol, CHEBI:67387, (-)-Melanoxin, CHEMBL1801604, DTXSID80947949, 2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol, Q27135845 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Deep Smiles | COcccccc6O)))[C@H]Occ[C@@H]5C))cccc6)OC)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHLYGBUCWDHKBC-XYZCENFISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.528 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.185 |
| Synonyms | melanoxin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | (2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8226575636363638 |
| Inchi | InChI=1S/C17H18O5/c1-9-11-7-13(19)16(21-3)8-15(11)22-17(9)10-4-5-14(20-2)12(18)6-10/h4-9,17-19H,1-3H3/t9-,17-/m0/s1 |
| Smiles | C[C@@H]1[C@H](OC2=CC(=C(C=C12)O)OC)C3=CC(=C(C=C3)OC)O |
| Nring | 3.0 |
| 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 Dalbergia Melanoxylon (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all