(2S,3S)-8-[(R)-[(2S)-4,6-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]-(3,4-dihydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID: 101438322
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| Topological Polar Surface Area | 201.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S)-8-[(R)-[(2S)-4,6-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]-(3,4-dihydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQTLJOBSWBOCRZ-CXXWFMJBSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.983 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.469 |
| Compound Name | (2S,3S)-8-[(R)-[(2S)-4,6-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]-(3,4-dihydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 562.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.689238131707319 |
| Inchi | InChI=1S/C30H26O11/c31-14-7-19(34)15-10-26(40-25(15)8-14)27(12-1-3-17(32)21(36)5-12)28-23(38)11-20(35)16-9-24(39)29(41-30(16)28)13-2-4-18(33)22(37)6-13/h1-8,11,24,26-27,29,31-39H,9-10H2/t24-,26-,27-,29-/m0/s1 |
| Smiles | C1[C@@H]([C@@H](OC2=C1C(=CC(=C2[C@H]([C@@H]3CC4=C(C=C(C=C4O3)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Gambir (Plant) Rel Props:Source_db:cmaup_ingredients