Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26282
- Core Entity Id
- 32403
- Source Entity Count
- 1
- Preferred Name
- Methyl hydrocinnamate
- Name En
- Pubchem Id
- 7643
- Smiles Canonical
- COC(=O)CCC1=CC=CC=C1
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- RPUSRLKKXPQSGP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
- Isomeric Smiles
- COC(=O)CCC1=CC=CC=C1
- Cas Id
- 103-25-3
- Ob Score
- 29.0489
- Mol Logp
- 1.7922
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Hydrocinnamate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl Hydrocinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl hydrocinnamate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl hydrocinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl hydrocinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl hydrocinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.beta.-Phenylpropionic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
103-25-3
Role
alias
Source
HERB_v2
Preferred
No
Name
103-25-3
Role
alias
Source
TCMBank
Preferred
No
Name
103-25-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylpropanoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylpropanoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylpropionic Acid Methyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylpropionic Acid Methyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-phenylpropanoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylpropionic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-02453
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropanoic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropanoic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 203-092-2
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2741
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrocinnamic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrocinnamic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrocinnamic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrocinnamic acid, methyl ester (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL PHENYLPROPIONATE
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl .beta.-phenylpropionate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-phenylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-phenylpropionate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3-phenylpropionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-phenylpropionate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl benzenepropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl benzenepropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl benzenepropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl dihydrocinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl dihydrocinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl dihydrocinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 10128
Role
alias
Source
TCMBank
Preferred
No
Name
NSC404188
Role
alias
Source
TCMBank
Preferred
No
Name
ST5407904
Role
alias
Source
TCMBank
Preferred
No
Name
W274100_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00396313
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Phenylpropionic acid methyl ester103-25-33-Phenylpropanoic acid methyl ester3-Phenylpropionic Acid Methyl EsterAI3-02453Benzenepropanoic acid, methyl esterEINECS 203-092-2FEMA No. 2741Hydrocinnamic acid, methyl esterHydrocinnamic acid, methyl ester (8CI)METHYL PHENYLPROPIONATEMethyl .beta.-phenylpropionateMethyl 3-phenylpropanoateMethyl 3-phenylpropionateMethyl benzenepropanoateMethyl dihydrocinnamateNSC 10128NSC404188ST5407904W274100_ALDRICHZINC00396313
Cross References
Trusted external identifiers retained for this final record.
Cas
103-25-3
Herb
HBIN017774HBIN035269
Npass
NPC308586
Tcmid
40385
Tcmsp
MOL001573
Sym Map
SMIT03965
Pub Chem
7643
Tcmbank
TCMBANKIN061422
Etcm Ingredient
Methyl hydrocinnamate
Itcmdb Generated
ITX-INGREDIENT-58EDDA87B47A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Mol Wt
164.204
Cas Id
103-25-3
Smiles
COC(=O)CCC1=CC=CC=C1
Mol Log P
1.7922
Version
v1,v2
In Ch Ikey
RPUSRLKKXPQSGP-UHFFFAOYSA-N
Ob Score
29.0489206329.04892129.049
Suppress
0
Num Hdonors
0
Drug Likeness
0.637
Num Hacceptors
2
Isomeric Smiles
COC(=O)CCC1=CC=CC=C1
Molecule Weight
164.22
Canonical Smiles
COC(=O)CCC1=CC=CC=C1
Herb Alias Names
Methyl 3-phenylpropionate103-25-3Methyl 3-phenylpropanoateBenzenepropanoic acid, methyl ester3-Phenylpropionic Acid Methyl EsterMethyl benzenepropanoate3-Phenylpropanoic acid methyl esterHydrocinnamic acid, methyl esterMethyl dihydrocinnamate
Molecular Weight
164.080
Molecular Weight
164.2 g/mol
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.065
Quantitative Estimate Of Drug Likeness（Qed）
0.637