(2R,3S)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID: 101995291
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | VZYBBNWLNANBBV-NUVKESPVSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | (2R,3S)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.007378255813956 |
| Inchi | InChI=1S/C30H26O13/c31-12-1-2-13-21(7-12)43-30(11-5-18(35)27(40)19(36)6-11)28(41)23(13)24-15(32)9-22-14(25(24)38)8-20(37)29(42-22)10-3-16(33)26(39)17(34)4-10/h1-7,9,20,23,28-41H,8H2/t20-,23-,28-,29+,30+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
| Xlogp | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H26O13 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients