IngredientID 7187

5-p-cis-coumaroylquinicacid

C16H18O8

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7187
Core Entity Id: 11170
Source Entity Count: 1
Preferred Name: 5-p-cis-coumaroylquinicacid
Name En
Pubchem Id: 90478782
Smiles Canonical: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O
Molecular Formula: C16H18O8
Molecular Weight: 338.3120
Inchikey: BMRSEYFENKXDIS-JMYXGHFSSA-N
Inchi: InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3-/t11-,12-,14-,16+/m1/s1
Isomeric Smiles: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C\C2=CC=C(C=C2)O)O)O
Cas Id
Ob Score
Mol Logp: -0.3515
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.3700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5-P-Cis-Coumaroylquinicacid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5-P-Cis-Coumaroylquinicacid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5-p-cis-Coumaroylquinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-p-cis-Coumaroylquinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5-p-cis-coumaroylquinicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5-p-cis-coumaroylquinicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

驴豆

Role

TCM_name

Source

TCMBank

Preferred

Name

LV DOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

185502-68-5

Role

alias

Source

HERB_v2

Preferred

Name

185502-68-5

Role

alias

Source

itcmdb_public

Preferred

Name

5-p-Coumaroylquinic acid, (Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

5-p-Coumaroylquinic acid, (Z)-

Role

alias

Source

HERB_v2

Preferred

Name

5-p-cis-Coumaroylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

5-p-cis-Coumaroylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

6G05HSG92R

Role

alias

Source

HERB_v2

Preferred

Name

6G05HSG92R

Role

alias

Source

itcmdb_public

Preferred

Name

CIS-5-P-COQA

Role

alias

Source

HERB_v2

Preferred

Name

CIS-5-P-COQA

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1S,3R,4R,5R)-

Role

alias

Source

HERB_v2

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1S,3R,4R,5R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S,3R,4R,5R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S,3R,4R,5R)-

Role

alias

Source

HERB_v2

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta(Z)))-

Role

alias

Source

HERB_v2

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta(Z)))-

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6G05HSG92R

Role

alias

Source

HERB_v2

Preferred

Name

UNII-6G05HSG92R

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

5-p-cis-Coumaroylquinic acid驴豆LV DOU(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid185502-68-55-p-Coumaroylquinic acid, (Z)-6G05HSG92RCIS-5-P-COQACyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1S,3R,4R,5R)-Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S,3R,4R,5R)-Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta(Z)))-UNII-6G05HSG92R

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011873

Npass

NPC200819

Tcmid

4182

Sym Map

SMIT14783

Pub Chem

90478782

Tcmbank

TCMBANKIN002978

Etcm Ingredient

5-p-cis-Coumaroylquinic acid

Itcmdb Generated

ITX-INGREDIENT-3ED9C31E01A9ITX-INGREDIENT-EC801A042C7D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3-/t11-,12-,14-,16+/m1/s1

Mol Wt

338.312

Mol Log P

-0.3515000000000002

Version

v1,v2

In Ch Ikey

BMRSEYFENKXDIS-JMYXGHFSSA-N

Suppress

Tcm Name

驴豆

Tcm Name2

LV DOU

Mol2 Path

/TCM_database/2007_3d_all/04182.mol2

Reference

5084

Num Hdonors

Drug Likeness

0.37

Num Hacceptors

Isomeric Smiles

C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C\C2=CC=C(C=C2)O)O)O

Canonical Smiles

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O

Herb Alias Names

5-p-Coumaroylquinic acid, (Z)-5-p-cis-Coumaroylquinic acidUNII-6G05HSG92R6G05HSG92R185502-68-5CIS-5-P-COQA(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1S,3R,4R,5R)-Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S,3R,4R,5R)-Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta(Z)))-

Molecular Weight

352.120

Molecule Formula

C16H18O8

Molecular Formula

C17H20O8

Molecular Formula

C16H18O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.939

Quantitative Estimate Of Drug Likeness（Qed）

0.369