8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

PubChem CID: 102465037

Connections displayed (default: 10).

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Topological Polar Surface Area	266.0
Hydrogen Bond Donor Count	10.0
Heavy Atom Count	43.0
Isotope Atom Count	0.0
Molecular Complexity	988.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob	0.0
Xlogp	-1.1
Molecular Formula	C27H30O16
Prediction Swissadme	0.0
Inchi Key	FHPGRJSWCJSVEN-LKEDUYRFSA-N
Fcsp3	0.4444444444444444
Logs	-2.428
Rotatable Bond Count	7.0
Logd	-0.379
Compound Name	8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob Swissadme	0.0
Exact Mass	610.153
Formal Charge	0.0
Monoisotopic Mass	610.153
Hydrogen Bond Acceptor Count	16.0
Molecular Weight	610.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Esol	-2.2541790372093056
Inchi	InChI=1S/C27H30O16/c28-7-15-18(34)20(36)22(38)26(40-15)43-25-21(37)19(35)16(8-29)41-27(25)42-23-13(33)5-11(31)17-12(32)6-14(39-24(17)23)9-1-3-10(30)4-2-9/h1-6,15-16,18-22,25-31,33-38H,7-8H2/t15-,16-,18-,19-,20+,21+,22-,25-,26+,27-/m1/s1
Smiles	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Nring	5.0
Defined Bond Stereocenter Count	0.0

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

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