(2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID: 162957800
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C30H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JESPWQGCCOLVKQ-CTWGYRKFSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.378 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.753 |
| Compound Name | (2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 546.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.414873600000002 |
| Inchi | InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26+,27-,28+,29+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients