ITCMDBv1
IngredientID 3436

3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]propanamide

C18H21NO4

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Herb: 1Ingredient: 1Target: 6Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3436
Core Entity Id
7006
Source Entity Count
1
Preferred Name
3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]propanamide
Name En
Pubchem Id
16119667
Smiles Canonical
COC1=C(C=CC(=C1)CCC(=O)NCCC2=CC=C(C=C2)O)O
Molecular Formula
C18H21NO4
Molecular Weight
315.3690
Inchikey
XLIPDHTUSRZSKE-UHFFFAOYSA-N
Inchi
InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22)
Isomeric Smiles
COC1=C(C=CC(=C1)CCC(=O)NCCC2=CC=C(C=C2)O)O
Cas Id
Ob Score
89.4829
Mol Logp
2.3979
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
7
Drug Likeness
0.7330
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-(4-Hydroxy-3-Methoxyphenyl)-N-[2-(4-Hydroxyphenyl)Ethyl]Propanamide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(4-Hydroxy-3-Methoxyphenyl)-N-[2-(4-Hydroxyphenyl)Ethyl]Propanamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]propanamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]propanamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
184877-32-5
Role
alias
Source
HERB_v2
Preferred
No
Name
184877-32-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]propionamide
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-methoxybenzenepropanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-methoxybenzenepropanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175048
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175048
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL206409
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL206409
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001164766
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001164766
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroferuloyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroferuloyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2376785
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2376785
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-dihydroferuloyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-dihydroferuloyltyramine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

184877-32-53-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]propionamide4-Hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-methoxybenzenepropanamideCHEBI:175048CHEMBL206409DTXSID001164766DihydroferuloyltyramineSCHEMBL2376785n-dihydroferuloyltyramine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007478
Npass
NPC114102
Tcmsp
MOL006834
Sym Map
SMIT08389
Pub Chem
16119667
Tcmbank
TCMBANKIN017731
Etcm Ingredient
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
Itcmdb Generated
ITX-INGREDIENT-11CEC43D39E8

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22)
Mol Wt
315.369
Smiles
COC1=C(C=CC(=C1)CCC(=O)NCCC2=CC=C(C=C2)O)O
Mol Log P
2.397900000000001
Version
v1,v2
In Ch Ikey
XLIPDHTUSRZSKE-UHFFFAOYSA-N
Ob Score
89.482889689.4828989.483
Suppress
0
Num Hdonors
3
Drug Likeness
0.733
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=CC(=C1)CCC(=O)NCCC2=CC=C(C=C2)O)O
Molecule Weight
315.4
Canonical Smiles
COC1=C(C=CC(=C1)CCC(=O)NCCC2=CC=C(C=C2)O)O
Herb Alias Names
n-dihydroferuloyltyramineDihydroferuloyltyramineCHEMBL206409SCHEMBL2376785CHEBI:175048DTXSID001164766184877-32-54-Hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-methoxybenzenepropanamide
Molecular Weight
315.150
Molecular Weight
315.4 g/mol
Molecular Formula
C18H21NO4
Molecular Formula
C18H21NO4
Molecular Formula
C18H21NO4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.711
Quantitative Estimate Of Drug Likeness（Qed）
0.733