(2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-9-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one

PubChem CID: 122184218

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL3600402
Topological Polar Surface Area	177.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	49.0
Isotope Atom Count	0.0
Molecular Complexity	1140.0
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-9-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
Prediction Hob	0.0
Xlogp	6.7
Molecular Formula	C39H40O10
Prediction Swissadme	0.0
Inchi Key	MBBVSWDIGPICDG-CMDBODPZSA-N
Fcsp3	0.3076923076923077
Logs	-3.378
Rotatable Bond Count	9.0
Logd	3.537
Compound Name	(2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-9-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2-(4-hydroxyphenyl)-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	-8.000830779591839
Inchi	InChI=1S/C39H40O10/c1-19(2)21(11-12-39(3,4)47)15-28-37-33(30(45)18-31(48-37)27-10-9-24(41)17-29(27)44)35(46)34-32(22-13-25(42)16-26(43)14-22)36(49-38(28)34)20-5-7-23(40)8-6-20/h5-10,13-14,16-17,21,31-32,36,40-44,46-47H,1,11-12,15,18H2,2-4H3/t21?,31-,32-,36+/m0/s1
Smiles	CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O)[C@@H]([C@H](O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O
Nring	6.0
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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