Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7203
- Core Entity Id
- 11188
- Source Entity Count
- 1
- Preferred Name
- 3-o-p-coumaroylquinic acid
- Name En
- Pubchem Id
- 14158103
- 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-OTCYKTEZSA-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
- 32451-86-8
- Ob Score
- 37.6279
- 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
3-O-P-Coumaroylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O-P-Coumaroylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-p-coumaroylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-O-p-coumaroylquinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-p-coumaroylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-p-coumaroylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-P-Trans-Coumaroylquinicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-p-trans-Coumaroylquinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-p-trans-Coumaroylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-p-trans-coumaroylquinicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-p-trans-coumaroylquinicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
驴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LV DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1899-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1899-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Coumaroylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Coumaroylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-p-coumaroylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-p-coumaroylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-p-coumaroylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-p-coumaroylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-p-trans-coumaroylquinicacid
Role
alias
Source
TCMBank
Preferred
No
Name
5746-55-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5746-55-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:15937
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:15937
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Coumaroylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Coumaroylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Coumaroyl quinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Coumaroyl quinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-5-O-(4-coumaroyl)-D-quinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-5-O-(4-coumaroyl)-D-quinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-P-Trans-Coumaroylquinicacid5-p-trans-Coumaroylquinic acid驴豆LV DOU(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid1899-30-52-Coumaroylquinic acid3-p-coumaroylquinic acid5-p-coumaroylquinic acid5746-55-4CHEBI:15937o-Coumaroylquinic acidp-Coumaroyl quinic acidtrans-5-O-(4-coumaroyl)-D-quinic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
32451-86-8
Herb
HBIN009374HBIN011891
Npass
NPC194665NPC68517
Tcmid
4183
Tcmsp
MOL001368
Sym Map
SMIT03805SMIT14784
Pub Chem
1415810364412809945785
Tcmbank
TCMBANKIN001914TCMBANKIN008721TCMBANKIN058489
Etcm Ingredient
3-O-p-coumaroylquinic acid5-p-trans-Coumaroylquinic acid
Itcmdb Generated
ITX-INGREDIENT-0A9AF23F9F89ITX-INGREDIENT-14C6AADDEF95ITX-INGREDIENT-45442DFB9EA4ITX-INGREDIENT-5221BAC4D77E
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
Cas Id
32451-86-8
Smiles
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O
Mol Log P
-0.3515000000000002
Version
v1,v2
In Ch Ikey
BMRSEYFENKXDIS-OTCYKTEZSA-N
Ob Score
37.6279016337.62790237.628
Suppress
0
Tcm Name
驴豆
Tcm Name2
LV DOU
Mol2 Path
/TCM_database/2007_3d_all/04183.mol2
Reference
5084
Num Hdonors
5
Drug Likeness
0.37
Num Hacceptors
7
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
Molecule Weight
338.34
Canonical Smiles
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O
Herb Alias Names
5746-55-4trans-5-O-(4-coumaroyl)-D-quinic acid2-Coumaroylquinic acid1899-30-55-p-coumaroylquinic acid3-p-coumaroylquinic acidp-Coumaroyl quinic acido-Coumaroylquinic acid(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acidCHEBI:15937
Molecular Weight
338.100352.120
Molecular Weight
338.31338.31 g/mol
Molecule Formula
C16H18O8
Molecular Formula
C16H18O8C17H20O8
Molecular Formula
C16H18O8
Molecular Formula
C16H18O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.0270.939
Quantitative Estimate Of Drug Likeness（Qed）
0.3690.370