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(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one

PubChem CID: 176988

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Compound Synonyms 18412-96-9, GB-2a, GB 2a, (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, CHEMBL445452, [3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2'-(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-, (2S,2'S,3R)-, (3,8'-Bi-2H-1-benzopyran)-4,4'(3H,3'H)-dione, 2'-(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-, (2S,2'S,3R)-, [3,8'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 2'-(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-, (2S,2'S,3R)-, DTXSID30939798, BDBM50478421, HY-N10171, AKOS040762681, DA-53524, CS-0369098, (2S,2'S,3R)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-[3,8'-bichromane]-4,4'-dione, (2S,3R)-3-[(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chroman-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one, 2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-[3,8'-bi-1-benzopyran]-4,4'-dione
Topological Polar Surface Area 194.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 968.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id Q72547, n.a.
Iupac Name (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Xlogp 4.2
Molecular Formula C30H22O11
Prediction Swissadme 0.0
Inchi Key IMIXFUXOSFSXPC-DETITRACSA-N
Fcsp3 0.1333333333333333
Logs -5.257
Rotatable Bond Count 3.0
Logd 2.312
Compound Name (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 558.116
Formal Charge 0.0
Monoisotopic Mass 558.116
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 558.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -6.1838397317073195
Inchi InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2/t22-,27-,29+/m0/s1
Smiles C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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