IngredientID 8085
7'-(3',4'-dihydroxyphenyl)-n-[(4-methoxyphenyl)ethyl]propenamide
C18H19NO4
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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8085
- Core Entity Id
- 12159
- Source Entity Count
- 1
- Preferred Name
- 7'-(3',4'-dihydroxyphenyl)-n-[(4-methoxyphenyl)ethyl]propenamide
- Name En
- Pubchem Id
- 10403282
- Smiles Canonical
- COC1=CC=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)O
- Molecular Formula
- C18H19NO4
- Molecular Weight
- 313.3530
- Inchikey
- JRKPLTBLTYEYJJ-WEVVVXLNSA-N
- Inchi
- InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
- Isomeric Smiles
- COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4785
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7'-(3',4'-Dihydroxyphenyl)-N-[(4-methoxyphenyl)ethyl]propenamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7'-(3',4'-dihydroxyphenyl)-n-[(4-methoxyphenyl)ethyl]propenamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7'-(3',4'-dihydroxyphenyl)-n-[(4-methoxyphenyl)ethyl]propenamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7'-(3',4'-dihydroxyphenyl)-n-[(4-methoxyphenyl)ethyl]propenamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
1538555-22-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1538555-22-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
189307-47-9
Role
alias
Source
HERB_v2
Preferred
No
Name
189307-47-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-N-(4-methoxyphenethyl)acrylamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-N-(4-methoxyphenethyl)acrylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
CAFFEOYL-METHYLTYRAMINE, N-O-(SH)
Role
alias
Source
HERB_v2
Preferred
No
Name
CAFFEOYL-METHYLTYRAMINE, N-O-(SH)
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65700
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65700
Role
alias
Source
HERB_v2
Preferred
No
Name
Cuscuta propenamide 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Cuscuta propenamide 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Caffeoyl O-methyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Caffeoyl O-methyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide1538555-22-4189307-47-93-(3,4-Dihydroxyphenyl)-N-(4-methoxyphenethyl)acrylamideCAFFEOYL-METHYLTYRAMINE, N-O-(SH)CHEBI:65700Cuscuta propenamide 1N-Caffeoyl O-methyltyramine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012902
Npass
NPC251571
Tcmid
6088
Pub Chem
10403282
Tcmbank
TCMBANKIN040696
Etcm Ingredient
7'-(3',4'-Dihydroxyphenyl)-N-[(4-methoxyphenyl)ethyl]propenamide
Itcmdb Generated
ITX-INGREDIENT-97D563BAA084
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
Mol Wt
313.353
Smiles
COC1=CC=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)O
Mol Log P
2.4785
In Ch Ikey
JRKPLTBLTYEYJJ-WEVVVXLNSA-N
Mol2 Path
/TCM_database/2007_3d_all/06089.mol2
Reference
4155
Num Hdonors
3
Drug Likeness
0.565
Num Hacceptors
4
Isomeric Smiles
COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O
Canonical Smiles
COC1=CC=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)O
Herb Alias Names
N-Caffeoyl O-methyltyramine189307-47-9Cuscuta propenamide 1CAFFEOYL-METHYLTYRAMINE, N-O-(SH)(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamideCHEBI:657003-(3,4-Dihydroxyphenyl)-N-(4-methoxyphenethyl)acrylamide(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide1538555-22-4
Molecular Weight
313.130
Molecular Weight
313.3 g/mol
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.865
Quantitative Estimate Of Drug Likeness（Qed）
0.565