Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30606
- Core Entity Id
- 37201
- Source Entity Count
- 1
- Preferred Name
- Prenyl caffeate
- Name En
- Pubchem Id
- 5281790
- Smiles Canonical
- CC(=CCOC(=O)C=CC1=CC(=C(C=C1)O)O)C
- Molecular Formula
- C14H16O4
- Molecular Weight
- 248.2780
- Inchikey
- TTYOHMFLCXENHR-GQCTYLIASA-N
- Inchi
- InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
- Isomeric Smiles
- CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6204
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prenyl caffeate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prenyl caffeate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Prenyl caffeate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
prenyl caffeate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,1-Dacae
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1-Dacae
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1-Dimethylallyl caffeic acid ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1-Dimethylallyl caffeic acid ester
Role
alias
Source
HERB_v2
Preferred
No
Name
100884-13-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
100884-13-7
Role
alias
Source
HERB_v2
Preferred
No
Name
118971-61-2
Role
alias
Source
HERB_v2
Preferred
No
Name
118971-61-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-2-butenyl caffeate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-2-butenyl caffeate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8393
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8393
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeic acid 1,1-dimethylallyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeic acid 1,1-dimethylallyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoprenyl caffeate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoprenyl caffeate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prenyl cis-caffeate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prenyl cis-caffeate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,1-Dacae1,1-Dimethylallyl caffeic acid ester100884-13-7118971-61-23-Methyl-2-butenyl caffeateCHEBI:8393Caffeic acid 1,1-dimethylallyl esterIsoprenyl caffeatePrenyl cis-caffeate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040710
Npass
NPC261453
Tcmid
17814
Pub Chem
5281790
Tcmbank
TCMBANKIN044105
Etcm Ingredient
Prenyl caffeate
Itcmdb Generated
ITX-INGREDIENT-AF2B4F5F0996
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
Mol Wt
248.278
Smiles
CC(=CCOC(=O)C=CC1=CC(=C(C=C1)O)O)C
Mol Log P
2.620400000000002
In Ch Ikey
TTYOHMFLCXENHR-GQCTYLIASA-N
Mol2 Path
/TCM_database/2007_3d_all/17828.mol2
Reference
658
Num Hdonors
2
Drug Likeness
0.372
Num Hacceptors
4
Isomeric Smiles
CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C
Canonical Smiles
CC(=CCOC(=O)C=CC1=CC(=C(C=C1)O)O)C
Herb Alias Names
118971-61-2Caffeic acid 1,1-dimethylallyl ester3-Methyl-2-butenyl caffeateIsoprenyl caffeate1,1-Dimethylallyl caffeic acid ester1,1-DacaePrenyl cis-caffeate100884-13-7CHEBI:8393
Molecular Weight
248.100
Molecular Weight
248.27 g/mol
Molecular Formula
C14H16O4
Molecular Formula
C14H16O4
Molecular Formula
C14H16O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.192
Quantitative Estimate Of Drug Likeness（Qed）
0.372