IngredientID 3295

3,4,5-tri-o-caffeoylquinic acid

C34H30O15

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Herb: 3Ingredient: 1Target: 5Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3295
Core Entity Id: 6849
Source Entity Count: 1
Preferred Name: 3,4,5-tri-o-caffeoylquinic acid
Name En
Pubchem Id: 6440783
Smiles Canonical: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O
Molecular Formula: C34H30O15
Molecular Weight: 678.5990
Inchikey: OAFXTKGAKYAFSI-JFPZSYFPSA-N
Inchi: InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1
Isomeric Smiles: C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(O)C(=O)O
Cas Id: 86632-03-3
Ob Score: 3.0079
Mol Logp: 2.7051
Num H Donors: 8
Num H Acceptors: 14
Num Rotatable Bonds: 10
Drug Likeness: 0.0660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(1Alpha,3R,4Alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-Dihydroxyphenyl)-1-Oxo-2-Propen-1-Yl]Oxy]-1-Hydroxycyclohexanecarboxylic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3,4,5-Tri-O-Caffeoylquinic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(1Alpha,3R,4Alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-Dihydroxyphenyl)-1-Oxo-2-Propen-1-Yl]Oxy]-1-Hydroxycyclohexanecarboxylic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1alpha,3r,4alpha,5r)-3,4,5-tris[[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1alpha,3r,4alpha,5r)-3,4,5-tris[[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,4,5-Tri-O-Caffeoylquinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3,4,5-tri-O-caffeoylquinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,4,5-tri-O-caffeoylquinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3,4,5-tri-o-caffeoylquinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3,4,5-tri-o-caffeoylquinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(1S,3R,4S,5R)-3,4,5-Tris(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxycyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3R,4S,5R)-3,4,5-Tris(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxycyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3R,4S,5R)-3,4,5-Tris[(E)-3-(3,4- dihydroxyphenyl)acryloyloxy]-1-hydroxy-cyclohexanecarboxylic Acid

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3R,4S,5R)-3,4,5-Tris[(E)-3-(3,4- dihydroxyphenyl)acryloyloxy]-1-hydroxy-cyclohexanecarboxylic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3,4,5-tri-CQA

Role

alias

Source

HERB_v2

Preferred

Name

3,4,5-tri-CQA

Role

alias

Source

itcmdb_public

Preferred

Name

3,4,5-tricaffeoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,4,5-tricaffeoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

86632-03-3

Role

alias

Source

HERB_v2

Preferred

Name

86632-03-3

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL499997

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL499997

Role

alias

Source

itcmdb_public

Preferred

Name

Caffeoylquinic acid der.

Role

alias

Source

HERB_v2

Preferred

Name

Caffeoylquinic acid der.

Role

alias

Source

itcmdb_public

Preferred

Name

TCQA cpd

Role

alias

Source

HERB_v2

Preferred

Name

TCQA cpd

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(1Alpha,3R,4Alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-Dihydroxyphenyl)-1-Oxo-2-Propen-1-Yl]Oxy]-1-Hydroxycyclohexanecarboxylic Acid(1S,3R,4S,5R)-3,4,5-Tris(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxycyclohexane-1-carboxylic acid(1S,3R,4S,5R)-3,4,5-Tris[(E)-3-(3,4- dihydroxyphenyl)acryloyloxy]-1-hydroxy-cyclohexanecarboxylic Acid(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid3,4,5-tri-CQA3,4,5-tricaffeoylquinic acid86632-03-3CHEMBL499997Caffeoylquinic acid der.TCQA cpd

Cross References

Trusted external identifiers retained for this final record.

Cas

86632-03-3

Herb

HBIN002288HBIN007311

Npass

NPC234153

Tcmid

41063

Tcmsp

MOL003079

Sym Map

SMIT05213SMIT20968

Pub Chem

6440783

Tcmbank

TCMBANKIN007513TCMBANKIN031774

Etcm Ingredient

(1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid3,4,5-tri-O-caffeoylquinic acid

Itcmdb Generated

ITX-INGREDIENT-1D4C09AECF63ITX-INGREDIENT-9ED06031A642ITX-INGREDIENT-D8480A7B3046

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1

Mol Wt

678.5990000000004

Cas Id

86632-03-3

Smiles

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O

Mol Log P

2.705100000000004

Version

v1,v2v2

In Ch Ikey

OAFXTKGAKYAFSI-JFPZSYFPSA-N

Ob Score

3.0079113.0079111253.008

Suppress

Num Hdonors

Drug Likeness

0.066

Num Hacceptors

Isomeric Smiles

C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(O)C(=O)O

Molecule Weight

677.63

Canonical Smiles

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O

Herb Alias Names

3,4,5-tricaffeoylquinic acid86632-03-33,4,5-tri-CQACHEMBL499997(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acidTCQA cpd(1S,3R,4S,5R)-3,4,5-Tris(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxycyclohexane-1-carboxylic acid(1S,3R,4S,5R)-3,4,5-Tris[(E)-3-(3,4- dihydroxyphenyl)acryloyloxy]-1-hydroxy-cyclohexanecarboxylic AcidCaffeoylquinic acid der.

Molecular Weight

677.150678.160

Molecular Weight

678.59678.6 g/mol

Molecular Formula

C34H29O15-C34H30O15

Molecular Formula

C34H30O15

Molecular Formula

C34H30O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.8440.892

Quantitative Estimate Of Drug Likeness（Qed）

0.066