(2R,3R)-8-[(1aR,7S,7aS)-4,6-dihydroxy-1a-(4-hydroxyphenyl)-7,7a-dihydrooxireno[2,3-b]chromen-7-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID: 76317952
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| Compound Synonyms | CHEMBL3120539 |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q05117, n.a. |
| Iupac Name | (2R,3R)-8-[(1aR,7S,7aS)-4,6-dihydroxy-1a-(4-hydroxyphenyl)-7,7a-dihydrooxireno[2,3-b]chromen-7-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYEGSUHAUOGTBV-OUECKCITSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.73 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.457 |
| Compound Name | (2R,3R)-8-[(1aR,7S,7aS)-4,6-dihydroxy-1a-(4-hydroxyphenyl)-7,7a-dihydrooxireno[2,3-b]chromen-7-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.408838931707319 |
| Inchi | InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(41-30)26(24-20(36)8-15(32)9-23(24)40-30)25-21(37)11-18(34)16-10-22(38)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,22,26-27,29,31-38H,10H2/t22-,26+,27-,29+,30+/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]4[C@](O4)(OC5=CC(=CC(=C35)O)O)C6=CC=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all