IngredientID 14541

Cinnamyl benzoate

C16H14O2

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14541
Core Entity Id: 19328
Source Entity Count: 1
Preferred Name: Cinnamyl benzoate
Name En
Pubchem Id: 5705112
Smiles Canonical: C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2
Molecular Formula: C16H14O2
Molecular Weight: 238.2860
Inchikey: UARVBDPGNUHYQT-JXMROGBWSA-N
Inchi: InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+
Isomeric Smiles: C1=CC=C(C=C1)/C=C/COC(=O)C2=CC=CC=C2
Cas Id
Ob Score
Mol Logp: 3.5568
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 4
Drug Likeness: 0.7610
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cinnamyl Benzoate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cinnamyl Benzoate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cinnamyl benzoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cinnamyl benzoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cinnamyl benzoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cinnamyl benzoate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

YOU NAN AN XI XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

(2E)-3-phenylprop-2-en-1-yl benzoate

Role

alias

Source

TCMBank

Preferred

Name

(2E)-3-phenylprop-2-en-1-yl benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

(E)-3-phenylallyl benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

(E)-3-phenylallyl benzoate

Role

alias

Source

TCMBank

Preferred

Name

(E)-cinnamyl benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-cinnamyl benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

(E)-cinnamyl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

(E)-cinnamyl benzoate

Role

alias

Source

TCMBank

Preferred

Name

2-09-00-00103 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

2-09-00-00103 (Beilstein Handbook Reference)

Role

alias

Source

SymMap_v2

Preferred

Name

2-Propen-1-ol, 3-phenyl-, 1-benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

2-Propen-1-ol, 3-phenyl-, 1-benzoate

Role

alias

Source

TCMBank

Preferred

Name

2-Propen-1-ol, 3-phenyl-, 1-benzoate, (2E)-

Role

alias

Source

TCMBank

Preferred

Name

2-Propen-1-ol, 3-phenyl-, 1-benzoate, (2E)-

Role

alias

Source

SymMap_v2

Preferred

Name

2-Propen-1-ol, 3-phenyl-, benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

2-Propen-1-ol, 3-phenyl-, benzoate

Role

alias

Source

TCMBank

Preferred

Name

2-Propen-1-ol, 3-phenyl-, benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propen-1-ol, 3-phenyl-, benzoate

Role

alias

Source

HERB_v2

Preferred

Name

2-Propen-1-ol, 3-phenyl-, benzoate, (2E)-

Role

alias

Source

TCMBank

Preferred

Name

2-Propen-1-ol, 3-phenyl-, benzoate, (2E)-

Role

alias

Source

SymMap_v2

Preferred

Name

2-Propen-1-ol, 3-phenyl-, benzoate, (E)-

Role

alias

Source

SymMap_v2

Preferred

Name

2-Propen-1-ol, 3-phenyl-, benzoate, (E)-

Role

alias

Source

TCMBank

Preferred

Name

2-Propen-1-ol, benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

2-Propen-1-ol, benzoate

Role

alias

Source

TCMBank

Preferred

Name

3-Phenyl-2-propen-1-yl benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

3-Phenyl-2-propen-1-yl benzoate

Role

alias

Source

TCMBank

Preferred

Name

50555-04-9

Role

alias

Source

itcmdb_public

Preferred

Name

50555-04-9

Role

alias

Source

HERB_v2

Preferred

Name

5320-75-2

Role

alias

Source

SymMap_v2

Preferred

Name

5320-75-2

Role

alias

Source

HERB_v2

Preferred

Name

5320-75-2

Role

alias

Source

itcmdb_public

Preferred

Name

5320-75-2

Role

alias

Source

TCMBank

Preferred

Name

AC1NWGK3

Role

alias

Source

SymMap_v2

Preferred

Name

AC1NWGK3

Role

alias

Source

TCMBank

Preferred

Name

AI3-36053

Role

alias

Source

TCMBank

Preferred

Name

AI3-36053

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS004905721

Role

alias

Source

TCMBank

Preferred

Name

AKOS004905721

Role

alias

Source

SymMap_v2

Preferred

Name

BRN 2109179

Role

alias

Source

TCMBank

Preferred

Name

BRN 2109179

Role

alias

Source

SymMap_v2

Preferred

Name

Benzoic acid 3-phenylallyl ester

Role

alias

Source

SymMap_v2

Preferred

Name

Benzoic acid 3-phenylallyl ester

Role

alias

Source

TCMBank

Preferred

Name

Benzoic acid, cinnamyl ester

Role

alias

Source

TCMBank

Preferred

Name

Benzoic acid, cinnamyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Benzoic acid, cinnamyl ester

Role

alias

Source

SymMap_v2

Preferred

Name

Benzoic acid, cinnamyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1095237

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL1095237

Role

alias

Source

TCMBank

Preferred

Name

CINNAMYLBENZOATE

Role

alias

Source

HERB_v2

Preferred

Name

CINNAMYLBENZOATE

Role

alias

Source

itcmdb_public

Preferred

Name

CJ-29851

Role

alias

Source

SymMap_v2

Preferred

Name

CJ-29851

Role

alias

Source

TCMBank

Preferred

Name

Cinnamyl alcohol, benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

Cinnamyl alcohol, benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

Cinnamyl alcohol, benzoate

Role

alias

Source

HERB_v2

Preferred

Name

Cinnamyl alcohol, benzoate

Role

alias

Source

TCMBank

Preferred

Name

Cinnamyl alcohol, benzoate (8CI)

Role

alias

Source

SymMap_v2

Preferred

Name

Cinnamyl alcohol, benzoate (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Cinnamyl benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

Cinnamyl benzoate

Role

alias

Source

TCMBank

Preferred

Name

Cinnamyl benzoate [FIFH]

Role

alias

Source

TCMBank

Preferred

Name

Cinnamyl benzoate [FIFH]

Role

alias

Source

SymMap_v2

Preferred

Name

Cinnamyl benzoate, >=98%, FG

Role

alias

Source

SymMap_v2

Preferred

Name

Cinnamyl benzoate, >=98%, FG

Role

alias

Source

TCMBank

Preferred

Name

EINECS 226-180-2

Role

alias

Source

SymMap_v2

Preferred

Name

EINECS 226-180-2

Role

alias

Source

TCMBank

Preferred

Name

LS-2628

Role

alias

Source

TCMBank

Preferred

Name

LS-2628

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-009-246-182

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-009-246-182

Role

alias

Source

TCMBank

Preferred

Name

NSC 245146

Role

alias

Source

TCMBank

Preferred

Name

NSC 245146

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL382617

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL382617

Role

alias

Source

SymMap_v2

Preferred

Name

UARVBDPGNUHYQT-JXMROGBWSA-N

Role

alias

Source

TCMBank

Preferred

Name

UARVBDPGNUHYQT-JXMROGBWSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-YD42CSO4W9

Role

alias

Source

TCMBank

Preferred

Name

UNII-YD42CSO4W9

Role

alias

Source

SymMap_v2

Preferred

Name

WLN: RVO2U1R

Role

alias

Source

SymMap_v2

Preferred

Name

WLN: RVO2U1R

Role

alias

Source

TCMBank

Preferred

Name

YD42CSO4W9

Role

alias

Source

SymMap_v2

Preferred

Name

YD42CSO4W9

Role

alias

Source

TCMBank

Preferred

Name

ZINC1765815

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC1765815

Role

alias

Source

TCMBank

Preferred

Name

[(E)-3-phenylprop-2-enyl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(E)-3-phenylprop-2-enyl] benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

[(E)-3-phenylprop-2-enyl] benzoate

Role

alias

Source

TCMBank

Preferred

Name

[(E)-3-phenylprop-2-enyl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Cinnamyl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

trans-Cinnamyl benzoate

Role

alias

Source

SymMap_v2

Preferred

Name

trans-Cinnamyl benzoate

Role

alias

Source

TCMBank

Preferred

Name

trans-Cinnamyl benzoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

YOU NAN AN XI XIANG(2E)-3-phenylprop-2-en-1-yl benzoate(E)-3-phenylallyl benzoate(E)-cinnamyl benzoate2-09-00-00103 (Beilstein Handbook Reference)2-Propen-1-ol, 3-phenyl-, 1-benzoate2-Propen-1-ol, 3-phenyl-, 1-benzoate, (2E)-2-Propen-1-ol, 3-phenyl-, benzoate2-Propen-1-ol, 3-phenyl-, benzoate, (2E)-2-Propen-1-ol, 3-phenyl-, benzoate, (E)-2-Propen-1-ol, benzoate3-Phenyl-2-propen-1-yl benzoate50555-04-95320-75-2AC1NWGK3AI3-36053AKOS004905721BRN 2109179Benzoic acid 3-phenylallyl esterBenzoic acid, cinnamyl esterCHEMBL1095237CINNAMYLBENZOATECJ-29851Cinnamyl alcohol, benzoateCinnamyl alcohol, benzoate (8CI)Cinnamyl benzoate [FIFH]Cinnamyl benzoate, >=98%, FGEINECS 226-180-2LS-2628MolPort-009-246-182NSC 245146SCHEMBL382617UARVBDPGNUHYQT-JXMROGBWSA-NUNII-YD42CSO4W9WLN: RVO2U1RYD42CSO4W9ZINC1765815[(E)-3-phenylprop-2-enyl] benzoatetrans-Cinnamyl benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN020679

Npass

NPC145977

Tcmid

3727

Sym Map

SMIT01337

Tcm Id

5658

Pub Chem

5705112

Tcmbank

TCMBANKIN042755

Etcm Ingredient

Cinnamyl benzoate

Itcmdb Generated

ITX-INGREDIENT-8103FF90D2CB

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+

Mol Wt

238.286

Mol Log P

3.556800000000003

Version

v1,v2

In Ch Ikey

UARVBDPGNUHYQT-JXMROGBWSA-N

Suppress

Tcm Name2

YOU NAN AN XI XIANG

Mol2 Path

/TCM_database/2007_3d_all/03727.mol2

Reference

Num Hdonors

Drug Likeness

0.761

Num Hacceptors

Isomeric Smiles

C1=CC=C(C=C1)/C=C/COC(=O)C2=CC=CC=C2

Canonical Smiles

C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2

Herb Alias Names

(E)-cinnamyl benzoate5320-75-250555-04-9Cinnamyl alcohol, benzoateBenzoic acid, cinnamyl estertrans-Cinnamyl benzoate[(E)-3-phenylprop-2-enyl] benzoateCINNAMYLBENZOATE2-Propen-1-ol, 3-phenyl-, benzoate

Molecular Weight

238.100

Molecular Weight

238.28 g/mol

Molecule Formula

C16H14O2

Molecular Formula

C16H14O2

Molecular Formula

C16H14O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.048

Quantitative Estimate Of Drug Likeness（Qed）

0.761