(2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one

PubChem CID: 122184219

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL3600403
Topological Polar Surface Area	166.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	49.0
Isotope Atom Count	0.0
Molecular Complexity	1160.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	3.0
Iupac Name	(2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
Prediction Hob	0.0
Xlogp	6.4
Molecular Formula	C39H40O10
Prediction Swissadme	0.0
Inchi Key	HHSHAXHGYOQIQP-OZRRSSBWSA-N
Fcsp3	0.358974358974359
Logs	-3.218
Rotatable Bond Count	5.0
Logd	3.695
Compound Name	(2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
Prediction Hob Swissadme	0.0
Exact Mass	668.262
Formal Charge	0.0
Monoisotopic Mass	668.262
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	668.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	0.0
Esol	-8.056930779591841
Inchi	InChI=1S/C39H40O10/c1-38(2)12-11-21(39(3,4)49-38)15-27-36-32(29(45)18-30(47-36)26-10-9-23(41)17-28(26)44)34(46)33-31(20-13-24(42)16-25(43)14-20)35(48-37(27)33)19-5-7-22(40)8-6-19/h5-10,13-14,16-17,21,30-31,35,40-44,46H,11-12,15,18H2,1-4H3/t21?,30-,31-,35+/m0/s1
Smiles	CC1(CCC(C(O1)(C)C)CC2=C3C(=C(C4=C2O[C@@H](CC4=O)C5=C(C=C(C=C5)O)O)O)[C@@H]([C@H](O3)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C
Nring	7.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients

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