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(2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

PubChem CID: 10325532

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Compound Synonyms CHEMBL3114755, BDBM50447856
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;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P23739
Iupac Name (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Prediction Hob 0.0
Xlogp 2.7
Molecular Formula C30H26O11
Prediction Swissadme 0.0
Inchi Key SESBFFBADRRLTM-BUEDJVDESA-N
Fcsp3 0.2
Logs -3.9
Rotatable Bond Count 3.0
Logd 2.052
Compound Name (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-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 5.0
Total Bond Stereocenter Count 0.0
Esol -5.2764381317073195
Inchi InChI=1S/C30H26O11/c31-14-3-4-15-23(9-14)41-30(13-2-6-18(33)20(35)8-13)28(39)25(15)26-21(36)11-24-16(27(26)38)10-22(37)29(40-24)12-1-5-17(32)19(34)7-12/h1-9,11,22,25,28-39H,10H2/t22-,25-,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)C6=CC(=C(C=C6)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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  • 39. Outgoing r'ship FOUND_IN to/from Zizyphus Rugosa (Plant) Rel Props:Reference:
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