4-[(2S,3S)-6-[(3R,3aS,6R,6aS)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
PubChem CID: 156017845
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| Compound Synonyms | CHEMBL4644490, BDBM50539704 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 4-[(2S,3S)-6-[(3R,3aS,6R,6aS)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Is Pains | True |
| Molecular Formula | C36H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYPMKMBPHURYGT-UJKBTJQPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 4-[(2S,3S)-6-[(3R,3aS,6R,6aS)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.205 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 658.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 658.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7120672000000035 |
| Inchi | InChI=1S/C36H34O12/c37-13-31-35(17-1-5-23(39)25(41)9-17)47-27-7-3-19(11-29(27)45-31)33-21-15-44-34(22(21)16-43-33)20-4-8-28-30(12-20)46-32(14-38)36(48-28)18-2-6-24(40)26(42)10-18/h1-12,21-22,31-42H,13-16H2/t21-,22-,31+,32+,33+,34+,35+,36+/m1/s1 |
| Smiles | C1[C@@H]2[C@@H](CO[C@H]2C3=CC4=C(C=C3)O[C@H]([C@@H](O4)CO)C5=CC(=C(C=C5)O)O)[C@@H](O1)C6=CC7=C(C=C6)O[C@H]([C@@H](O7)CO)C8=CC(=C(C=C8)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients