(2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol
PubChem CID: 44567057
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| Compound Synonyms | CHEBI:66413, (2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan, (2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol, (2S,2'S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-7,7'-dimethoxy-2'-(3,4,5-trimethoxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-5,5'-bichromene-8,8'-diol, (M/P),(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan, CHEMBL504440, Q27134970 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C37H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXMDPVWZQNENII-UIOOFZCWSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -3.655 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.528 |
| Compound Name | (2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 676.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.555881979591839 |
| Inchi | InChI=1S/C37H40O12/c1-41-27-16-22(20-8-10-25(48-34(20)32(27)39)18-12-24(38)36(46-6)29(13-18)43-3)23-17-28(42-2)33(40)35-21(23)9-11-26(49-35)19-14-30(44-4)37(47-7)31(15-19)45-5/h12-17,25-26,38-40H,8-11H2,1-7H3/t25-,26-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)O)[C@@H]2CCC3=C(O2)C(=C(C=C3C4=CC(=C(C5=C4CC[C@H](O5)C6=CC(=C(C(=C6)OC)OC)OC)O)OC)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all