IngredientID 31431

Quercitrin-2'-gallate

C28H24O15

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31431
Core Entity Id: 38124
Source Entity Count: 1
Preferred Name: Quercitrin-2'-gallate
Name En
Pubchem Id: 10393794
Smiles Canonical: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Molecular Formula: C28H24O15
Molecular Weight: 600.4850
Inchikey: KTTNFIOZYNBKEY-USUOZKPHSA-N
Inchi: InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Cas Id
Ob Score: 3.0130
Mol Logp: 1.4702
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 5
Drug Likeness: 0.1160
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Quercitrin-2''-Gallate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Quercitrin-2''-gallate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Quercitrin-2''-gallate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Quercitrin-2'-Gallate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Quercitrin-2'-gallate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Quercitrin-2'-gallate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

KUAN SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] ester

Role

alias

Source

itcmdb_public

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] ester

Role

alias

Source

HERB_v2

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-chromenyl]oxy]-4,5-dihydroxy-6-methyl-3-tetrahydropyranyl] ester

Role

alias

Source

itcmdb_public

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-chromenyl]oxy]-4,5-dihydroxy-6-methyl-3-tetrahydropyranyl] ester

Role

alias

Source

HERB_v2

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-chromenyl]oxy]-4,5-dihydroxy-6-methyl-3-tetrahydropyranyl] ester

Role

alias

Source

TCMBank

Preferred

Name

Quercitrin-2''-gallate

Role

alias

Source

itcmdb_public

Preferred

Name

Quercitrin-2''-gallate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-oxan-3-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

quercitrin-2'-gallate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Quercitrin-2''-GallateKUAN SHU3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] ester3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-chromenyl]oxy]-4,5-dihydroxy-6-methyl-3-tetrahydropyranyl] ester[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-oxan-3-yl] 3,4,5-trihydroxybenzoate[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN041727HBIN041728

Npass

NPC84811

Tcmid

18397

Tcmsp

MOL002009MOL007978MOL010972

Sym Map

SMIT04330SMIT17405

Pub Chem

10393794

Tcmbank

TCMBANKIN019610TCMBANKIN043417

Etcm Ingredient

Quercitrin-2'-gallate

Itcmdb Generated

ITX-INGREDIENT-593FC9167D31

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28+/m0/s1

Mol Wt

600.4850000000006

Mol Log P

1.470200000000003

Version

v1,v2

In Ch Ikey

KTTNFIOZYNBKEY-USUOZKPHSA-N

Ob Score

3.0133.0131239673.013124

Suppress

Tcm Name2

KUAN SHU

Mol2 Path

/TCM_database/2007_3d_all/18412.mol2

Reference

677

Num Hdonors

Drug Likeness

0.116

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O

Molecule Weight

600.52

Canonical Smiles

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O

Herb Alias Names

[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] ester3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-chromenyl]oxy]-4,5-dihydroxy-6-methyl-3-tetrahydropyranyl] esterQuercitrin-2''-gallate[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate[(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-oxan-3-yl] 3,4,5-trihydroxybenzoate

Molecular Weight

600.110

Molecular Weight

600.52

Molecular Formula

C28H24O15

Molecular Formula

C28H24O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.116

Quantitative Estimate Of Drug Likeness（Qed）

0.116