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

PubChem CID: 22841567

Connections displayed (default: 10).

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Compound Synonyms	SCHEMBL1713015, CHEMBL2282026
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	227.0
Hydrogen Bond Donor Count	9.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1
Np Classifier Class	Flavonols
Deep Smiles	OC[C@H]OCOccoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count	34.0
Classyfire Class	Flavonoids
Scaffold Graph Node Level	OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1
Classyfire Subclass	Flavonoid glycosides
Isotope Atom Count	0.0
Molecular Complexity	777.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	0.0
Gsk 4 400 Rule	False
Molecular Formula	C21H20O13
Scaffold Graph Node Bond Level	O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Prediction Swissadme	0.0
Inchi Key	FOHXFLPXBUAOJM-OWORMUAASA-N
Silicos It Class	Soluble
Fcsp3	0.2857142857142857
Logs	-3.545
Rotatable Bond Count	4.0
Logd	-0.248
Synonyms	myricetin 3-o-glucoside, myricetin-3-o-glucoside
Esol Class	Soluble
Functional Groups	CO, c=O, cO, cOC(C)OC, coc
Compound Name	5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Prediction Hob Swissadme	0.0
Exact Mass	480.09
Formal Charge	0.0
Monoisotopic Mass	480.09
Hydrogen Bond Acceptor Count	13.0
Molecular Weight	480.4
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-2.5434788941176474
Inchi	InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21?/m1/s1
Smiles	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring	4.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Flavonoids

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72. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Source_db:npass_chem_all
73. Outgoing r'ship FOUND_IN to/from Ribes Sanguineum (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Syzygium Cumini (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145
75. Outgoing r'ship FOUND_IN to/from Torreya Nucifera (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788171360536

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

Graph

Phytochemical Properties

Associated Connections 76

Plant Connections 76