IngredientID 3601

3,5-di-o-galloyl-4-o-digalloylquinic acid

C35H28O22

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3601
Core Entity Id: 7189
Source Entity Count: 1
Preferred Name: 3,5-di-o-galloyl-4-o-digalloylquinic acid
Name En
Pubchem Id: 124022
Smiles Canonical: C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Molecular Formula: C35H28O22
Molecular Weight: 800.5870
Inchikey: IUPQNOUMMBZOED-JHZIIMIVSA-N
Inchi: InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(55-31(48)12-3-17(38)26(45)18(39)4-12)29(23)57-33(50)14-7-21(42)28(22(43)8-14)56-32(49)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29?,35?/m1/s1
Isomeric Smiles: C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Cas Id
Ob Score: 3.0137
Mol Logp: 1.2535
Num H Donors: 13
Num H Acceptors: 21
Num Rotatable Bonds: 9
Drug Likeness: 0.0490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3,5-Di-O-Galloyl-4-O-Digalloylquinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3,5-Di-O-galloyl-4-O-digalloylquinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,5-Di-O-galloyl-4-O-digalloylquinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3,5-di-o-galloyl-4-o-digalloylquinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3,5-di-o-galloyl-4-o-digalloylquinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3R,5R)-4-({3,5-dihydroxy-4-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-1-hydroxy-3,5-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]cyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3R,5R)-4-({3,5-dihydroxy-4-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-1-hydroxy-3,5-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]cyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,5R)-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

123134-19-0

Role

alias

Source

HERB_v2

Preferred

Name

123134-19-0

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,4,4-Tetragqa

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,4,4-Tetragqa

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Di-galloyl-4-O-digalloylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-Di-galloyl-4-O-digalloylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,5-G-4-diGQA

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-G-4-diGQA

Role

alias

Source

HERB_v2

Preferred

Name

3,5-di-o-galloyl-4-o-digalloylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

4-O-Digalloyl-3,5-di-O-galloylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

4-O-Digalloyl-3,5-di-O-galloylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9D7E

Role

alias

Source

TCMBank

Preferred

Name

C10220

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:1394

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL290956

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL290956

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(3R,5R)-4-({3,5-dihydroxy-4-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-1-hydroxy-3,5-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]cyclohexane-1-carboxylic acid(3R,5R)-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid(3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid(3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid123134-19-03,5,4,4-Tetragqa3,5-Di-galloyl-4-O-digalloylquinic acid3,5-G-4-diGQA4-O-Digalloyl-3,5-di-O-galloylquinic acidAC1L9D7EC10220CHEBI:1394CHEMBL290956

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN007675

Npass

NPC32283

Tcmid

309145514

Tcmsp

MOL002236

Sym Map

SMIT04521SMIT19171

Pub Chem

124022442676

Tcmbank

TCMBANKIN032519

Etcm Ingredient

3,5-Di-O-galloyl-4-O-digalloylquinic acid

Itcmdb Generated

ITX-INGREDIENT-937C4E8BF53E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(55-31(48)12-3-17(38)26(45)18(39)4-12)29(23)57-33(50)14-7-21(42)28(22(43)8-14)56-32(49)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29?,35?/m1/s1

Mol Wt

800.5870000000006

Smiles

C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

Mol Log P

1.253500000000001

Version

v1,v2

In Ch Ikey

IUPQNOUMMBZOED-JHZIIMIVSA-N

Ob Score

3.0137206923.0137213.014

Suppress

Num Hdonors

Drug Likeness

0.049

Num Hacceptors

Isomeric Smiles

C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

Molecule Weight

800.63

Canonical Smiles

C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

Herb Alias Names

3,5,4,4-Tetragqa3,5-G-4-diGQA123134-19-0(3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid4-O-Digalloyl-3,5-di-O-galloylquinic acidCHEMBL2909563,5-Di-galloyl-4-O-digalloylquinic acid(3R,5R)-4-({3,5-dihydroxy-4-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-1-hydroxy-3,5-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]cyclohexane-1-carboxylic acid(3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid

Molecular Weight

800.110

Molecular Weight

800.6 g/mol

Molecular Formula

C35H28O22

Molecular Formula

C35H28O22

Molecular Formula

C35H28O22

Num Rotatable Bonds

Link Ingredient Id

4521.0

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.049