IngredientID 17743
[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (e)-3-phenylprop-2-enoate
C19H18O4
Relationship Network
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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17743
- Core Entity Id
- 22894
- Source Entity Count
- 1
- Preferred Name
- [(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (e)-3-phenylprop-2-enoate
- Name En
- Pubchem Id
- 11978003
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC=CC=C2)O
- Molecular Formula
- C19H18O4
- Molecular Weight
- 310.3490
- Inchikey
- SQEKGAVAEOAXJU-JPFJJCCVSA-N
- Inchi
- InChI=1S/C19H18O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5+,12-10+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2)O
- Cas Id
- Ob Score
- 78.8769
- Mol Logp
- 3.6706
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enyl] (E)-3-Phenylprop-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (e)-3-phenylprop-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (e)-3-phenylprop-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-3-phenylacrylic acid [(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enoic acid [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-phenylacrylic acid [(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] ester(E)-3-phenylprop-2-enoic acid [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] ester[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024674
Npass
NPC118250
Tcmid
3986
Tcmsp
MOL012188
Sym Map
SMIT12982SMIT14743
Pub Chem
11978003
Tcmbank
TCMBANKIN000523
Etcm Ingredient
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate
Itcmdb Generated
ITX-INGREDIENT-37872ABA4B64
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H18O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5+,12-10+
Mol Wt
310.349
Mol Log P
3.670600000000003
Version
v1,v2
In Ch Ikey
SQEKGAVAEOAXJU-JPFJJCCVSA-N
Ob Score
78.8769378.876930278.877
Suppress
0
Num Hdonors
1
Drug Likeness
0.653
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2)O
Molecule Weight
310.37
Canonical Smiles
COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC=CC=C2)O
Molecular Weight
310.120
Molecular Weight
310.37
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.536
Quantitative Estimate Of Drug Likeness（Qed）
0.653