Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 10Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5018
- Core Entity Id
- 8768
- Source Entity Count
- 1
- Preferred Name
- 3-o-caffeoylshikimic acid
- Name En
- Pubchem Id
- 10131826
- Smiles Canonical
- C1C(C(C(C=C1C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
- Molecular Formula
- C16H16O8
- Molecular Weight
- 336.2960
- Inchikey
- MRDAXWGGWWDUKL-VKJPNVGWSA-N
- Inchi
- InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
- Cas Id
- Ob Score
- 14.4820
- Mol Logp
- 0.1593
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Caffeoylshikimic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-Caffeoylshikimic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-caffeoylshikimic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-caffeoylshikimic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-caffeoylshikimic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-carboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,5-dihydroxy-, (3R,4S,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyclohexene-1-carboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,5-dihydroxy-, (3R,4S,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-carboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-, (3R-(3alpha(E),4alpha,5beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-carboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-, (3R-(3alpha(E),4alpha,5beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
180981-12-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
180981-12-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Csa
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Csa
Role
alias
Source
HERB_v2
Preferred
No
Name
3-caffeoylshikimic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-caffeoylshikimic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-o-caffeoylshikimic acid
Role
alias
Source
TCMBank
Preferred
No
Name
K891CTV013
Role
alias
Source
HERB_v2
Preferred
No
Name
K891CTV013
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-K891CTV013
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-K891CTV013
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-o-Caffeoylshikimic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3-o-Caffeoylshikimic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid1-Cyclohexene-1-carboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,5-dihydroxy-, (3R,4S,5R)-1-Cyclohexene-1-carboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-, (3R-(3alpha(E),4alpha,5beta))-180981-12-83-Csa3-caffeoylshikimic acidK891CTV013UNII-K891CTV013trans-3-o-Caffeoylshikimic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009289
Npass
NPC228249
Tcmid
292330713
Tcmsp
MOL013116
Sym Map
SMIT01112
Pub Chem
1013182667201689
Tcmbank
TCMBANKIN010361
Etcm Ingredient
3-O-Caffeoylshikimic acid
Itcmdb Generated
ITX-INGREDIENT-FE27A05DFD71
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1
Mol Wt
336.296
Smiles
C1C(C(C(C=C1C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Mol Log P
0.1592999999999999
Version
v1,v2
In Ch Ikey
MRDAXWGGWWDUKL-VKJPNVGWSA-N
Ob Score
14.48214.48238214.48238205
Suppress
0
Num Hdonors
5
Drug Likeness
0.297
Num Hacceptors
7
Isomeric Smiles
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
Molecule Weight
336.32
Canonical Smiles
C1C(C(C(C=C1C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Herb Alias Names
3-caffeoylshikimic acid180981-12-8trans-3-o-Caffeoylshikimic acid3-CsaK891CTV013UNII-K891CTV013(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid1-Cyclohexene-1-carboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,5-dihydroxy-, (3R,4S,5R)-1-Cyclohexene-1-carboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-, (3R-(3alpha(E),4alpha,5beta))-
Molecular Weight
336.080
Molecular Weight
336.29 g/mol
Molecule Formula
C16H16O8
Molecular Formula
C16H16O8
Molecular Formula
C16H16O8
Molecular Formula
C16H16O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.043
Quantitative Estimate Of Drug Likeness（Qed）
0.353