IngredientID 22437

Labdanol

C13H16O2

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Herb: 3Ingredient: 1Target: 12Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22437
Core Entity Id: 28125
Source Entity Count: 1
Preferred Name: Labdanol
Name En
Pubchem Id: 31223
Smiles Canonical: CC(C)COC(=O)C=CC1=CC=CC=C1
Molecular Formula: C13H16O2
Molecular Weight: 204.2690
Inchikey: IQZUZPKOFSOVET-CMDGGOBGSA-N
Inchi: InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
Isomeric Smiles: CC(C)COC(=O)/C=C/C1=CC=CC=C1
Cas Id
Ob Score: 26.4685
Mol Logp: 2.8990
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 4
Drug Likeness: 0.5570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isobutyl Cinnamate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Labdanol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isobutyl Cinnamate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isobutyl cinnamate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isobutyl cinnamate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Labdanol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Labdanol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Labdanol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Labdanol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

isobutyl cinnamate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

isobutyl cinnamate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(E)-3-phenylacrylic acid isobutyl ester

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-phenylprop-2-enoic acid isobutyl ester

Role

alias

Source

TCMBank

Preferred

Name

122-67-8

Role

alias

Source

HERB_v2

Preferred

Name

122-67-8

Role

alias

Source

itcmdb_public

Preferred

Name

122-67-8

Role

alias

Source

TCMBank

Preferred

Name

2-Methylpropyl 3-phenyl-2-propenoate

Role

alias

Source

TCMBank

Preferred

Name

2-Methylpropyl 3-phenylpropenoate

Role

alias

Source

TCMBank

Preferred

Name

2-Methylpropyl 3-phenylpropenoate

Role

alias

Source

itcmdb_public

Preferred

Name

2-Methylpropyl 3-phenylpropenoate

Role

alias

Source

HERB_v2

Preferred

Name

2-Methylpropyl beta-phenylacrylate

Role

alias

Source

TCMBank

Preferred

Name

2-Methylpropyl cinnamate

Role

alias

Source

itcmdb_public

Preferred

Name

2-Methylpropyl cinnamate

Role

alias

Source

HERB_v2

Preferred

Name

2-Methylpropyl cinnamate

Role

alias

Source

TCMBank

Preferred

Name

2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester

Role

alias

Source

TCMBank

Preferred

Name

2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester

Role

alias

Source

HERB_v2

Preferred

Name

2-methylpropyl (E)-3-phenylprop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

2-methylpropyl 3-phenylprop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

3-phenylacrylic acid isobutyl ester

Role

alias

Source

TCMBank

Preferred

Name

3-phenylprop-2-enoic acid isobutyl ester

Role

alias

Source

TCMBank

Preferred

Name

537152_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

AI3-02384

Role

alias

Source

TCMBank

Preferred

Name

CBDivE_001758

Role

alias

Source

TCMBank

Preferred

Name

CINNAMIC ACID, ISOBUTYL ESTER

Role

alias

Source

itcmdb_public

Preferred

Name

CINNAMIC ACID, ISOBUTYL ESTER

Role

alias

Source

TCMBank

Preferred

Name

CINNAMIC ACID, ISOBUTYL ESTER

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 204-564-0

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 2193

Role

alias

Source

itcmdb_public

Preferred

Name

FEMA No. 2193

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 2193

Role

alias

Source

HERB_v2

Preferred

Name

Isobutyl 3-phenylacrylate

Role

alias

Source

itcmdb_public

Preferred

Name

Isobutyl 3-phenylacrylate

Role

alias

Source

HERB_v2

Preferred

Name

Isobutyl 3-phenylpropenoate

Role

alias

Source

HERB_v2

Preferred

Name

Isobutyl 3-phenylpropenoate

Role

alias

Source

TCMBank

Preferred

Name

Isobutyl 3-phenylpropenoate

Role

alias

Source

itcmdb_public

Preferred

Name

Isobutyl beta-phenylacrylate

Role

alias

Source

TCMBank

Preferred

Name

Isobutyl cinnamate

Role

alias

Source

TCMBank

Preferred

Name

Isobutyl cinnamate

Role

alias

Source

itcmdb_public

Preferred

Name

Isobutyl cinnamate

Role

alias

Source

HERB_v2

Preferred

Name

Labdanol

Role

alias

Source

itcmdb_public

Preferred

Name

Labdanol

Role

alias

Source

HERB_v2

Preferred

Name

NSC 404181

Role

alias

Source

TCMBank

Preferred

Name

W219304_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

WLN: 1Y1&1OV1U1R

Role

alias

Source

TCMBank

Preferred

Name

ZINC00270595

Role

alias

Source

TCMBank

Preferred

Name

isobutyl (E)-3-phenylprop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

isobutyl 3-phenylprop-2-enoate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Isobutyl Cinnamate(E)-3-phenylacrylic acid isobutyl ester(E)-3-phenylprop-2-enoic acid isobutyl ester122-67-82-Methylpropyl 3-phenyl-2-propenoate2-Methylpropyl 3-phenylpropenoate2-Methylpropyl beta-phenylacrylate2-Methylpropyl cinnamate2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester2-methylpropyl (E)-3-phenylprop-2-enoate2-methylpropyl 3-phenylprop-2-enoate3-phenylacrylic acid isobutyl ester3-phenylprop-2-enoic acid isobutyl ester537152_ALDRICHAI3-02384CBDivE_001758CINNAMIC ACID, ISOBUTYL ESTEREINECS 204-564-0FEMA No. 2193Isobutyl 3-phenylacrylateIsobutyl 3-phenylpropenoateIsobutyl beta-phenylacrylateNSC 404181W219304_ALDRICHWLN: 1Y1&1OV1U1RZINC00270595isobutyl (E)-3-phenylprop-2-enoateisobutyl 3-phenylprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas

122-67-8

Herb

HBIN030519HBIN032486

Npass

NPC303245

Tcmid

33618

Tcmsp

MOL012192

Sym Map

SMIT12985SMIT24648

Pub Chem

31223778574

Tcmbank

TCMBANKIN006993TCMBANKIN030674

Etcm Ingredient

isobutyl cinnamate

Itcmdb Generated

ITX-INGREDIENT-0DDE91B792B9ITX-INGREDIENT-ACA50D062289

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+

Mol Wt

204.269

Smiles

CC(C)COC(=O)C=CC1=CC=CC=C1

Mol Log P

2.899000000000002

Version

v1,v2v2

In Ch Ikey

IQZUZPKOFSOVET-CMDGGOBGSA-N

Ob Score

26.4685408326.46854126.469

Suppress

Num Hdonors

Drug Likeness

0.557

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

204.29

Canonical Smiles

CC(C)COC(=O)C=CC1=CC=CC=C1

Herb Alias Names

122-67-8Labdanol2-Methylpropyl cinnamateCINNAMIC ACID, ISOBUTYL ESTER2-Methylpropyl 3-phenylpropenoateIsobutyl 3-phenylpropenoateFEMA No. 21932-Propenoic acid, 3-phenyl-, 2-methylpropyl esterIsobutyl 3-phenylacrylate

Molecular Weight

204.120

Molecular Weight

204.26204.26 g/mol

Molecular Formula

C13H16O2

Molecular Formula

C13H16O2

Molecular Formula

C13H16O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.124

Quantitative Estimate Of Drug Likeness（Qed）

0.557