IngredientID 34908

Terragon

C10H12O

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34908
Core Entity Id: 41988
Source Entity Count: 1
Preferred Name: Terragon
Name En
Pubchem Id: 2758890
Smiles Canonical: CCC1=CC=C(C=C1)CC=C
Molecular Formula: C10H12O
Molecular Weight: 146.2330
Inchikey: LBWLUYQETBQAHO-UHFFFAOYSA-N
Inchi: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
Isomeric Smiles: CCC1=CC=C(C=C1)CC=C
Cas Id: 140-67-0
Ob Score: 36.5898
Mol Logp: 2.4237
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 3
Drug Likeness: 0.5750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

1-Allyl-4-Ethylbenzene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1-Allyl-4-Ethylbenzene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1-allyl-4-ethylbenzene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1-allyl-4-ethylbenzene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1-allyl-4-ethylbenzene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1-allyl-4-ethylbenzene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Terragon

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Terragon

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Terragon

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1-Allyl-4-methoxybenzene

Role

alias

Source

HERB_v2

Preferred

Name

1-Allyl-4-methoxybenzene

Role

alias

Source

itcmdb_public

Preferred

Name

1-allyl-4-ethyl-benzene

Role

alias

Source

TCMBank

Preferred

Name

1-allyl-4-ethylbenzene, 1-ethyl-4-prop-2-enylbenzene

Role

alias

Source

HERB_v2

Preferred

Name

1-allyl-4-ethylbenzene, 1-ethyl-4-prop-2-enylbenzene

Role

alias

Source

itcmdb_public

Preferred

Name

1-ethyl-4-(prop-2-en-1-yl)benzene

Role

alias

Source

HERB_v2

Preferred

Name

1-ethyl-4-(prop-2-en-1-yl)benzene

Role

alias

Source

itcmdb_public

Preferred

Name

1-ethyl-4-prop-2-enylbenzene

Role

alias

Source

TCMBank

Preferred

Name

1-ethyl-4-prop-2-enylbenzene

Role

alias

Source

itcmdb_public

Preferred

Name

1-ethyl-4-prop-2-enylbenzene

Role

alias

Source

HERB_v2

Preferred

Name

140-67-0

Role

alias

Source

HERB_v2

Preferred

Name

140-67-0

Role

alias

Source

itcmdb_public

Preferred

Name

18640-62-5

Role

alias

Source

itcmdb_public

Preferred

Name

18640-62-5

Role

alias

Source

HERB_v2

Preferred

Name

3-(4-Ethylphenyl)-1-propene

Role

alias

Source

itcmdb_public

Preferred

Name

3-(4-Ethylphenyl)-1-propene

Role

alias

Source

HERB_v2

Preferred

Name

4-Allylanisole

Role

alias

Source

itcmdb_public

Preferred

Name

4-Allylanisole

Role

alias

Source

HERB_v2

Preferred

Name

AKOS006345469

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS006345469

Role

alias

Source

HERB_v2

Preferred

Name

Benzene, 1-ethyl-4-(2-propenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

Benzene, 1-ethyl-4-(2-propenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501019386

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501019386

Role

alias

Source

HERB_v2

Preferred

Name

EN300-698392

Role

alias

Source

itcmdb_public

Preferred

Name

EN300-698392

Role

alias

Source

HERB_v2

Preferred

Name

Esdragol

Role

alias

Source

itcmdb_public

Preferred

Name

Esdragol

Role

alias

Source

HERB_v2

Preferred

Name

Esdragole

Role

alias

Source

itcmdb_public

Preferred

Name

Esdragole

Role

alias

Source

HERB_v2

Preferred

Name

Estragol

Role

alias

Source

itcmdb_public

Preferred

Name

Estragol

Role

alias

Source

HERB_v2

Preferred

Name

Estragole

Role

alias

Source

itcmdb_public

Preferred

Name

Estragole

Role

alias

Source

HERB_v2

Preferred

Name

MFCD06201189

Role

alias

Source

HERB_v2

Preferred

Name

MFCD06201189

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl chavicol

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl chavicol

Role

alias

Source

HERB_v2

Preferred

Name

Tarragon

Role

alias

Source

itcmdb_public

Preferred

Name

Tarragon

Role

alias

Source

HERB_v2

Preferred

Name

p-Allylanisole

Role

alias

Source

HERB_v2

Preferred

Name

p-Allylanisole

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1-Allyl-4-Ethylbenzene1-Allyl-4-methoxybenzene1-allyl-4-ethyl-benzene1-allyl-4-ethylbenzene, 1-ethyl-4-prop-2-enylbenzene1-ethyl-4-(prop-2-en-1-yl)benzene1-ethyl-4-prop-2-enylbenzene140-67-018640-62-53-(4-Ethylphenyl)-1-propene4-AllylanisoleAKOS006345469Benzene, 1-ethyl-4-(2-propenyl)-DTXSID501019386EN300-698392EsdragolEsdragoleEstragolEstragoleMFCD06201189Methyl chavicolTarragonp-Allylanisole

Cross References

Trusted external identifiers retained for this final record.

Cas

140-67-0

Herb

HBIN002263HBIN045982

Npass

NPC71853

Tcmid

2331424114247172512533691336937384

Tcmsp

MOL001018MOL002361

Sym Map

SMIT01404SMIT01701SMIT02009SMIT03499SMIT04617

Tcm Id

20156353444994500

Pub Chem

27588908815

Tcmbank

TCMBANKIN023011

Etcm Ingredient

1-allyl-4-ethylbenzene

Itcmdb Generated

ITX-INGREDIENT-D98AED134A46

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3InChI=1S/C11H14/c1-3-5-11-8-6-10(4-2)7-9-11/h3,6-9H,1,4-5H2,2H3

Mol Wt

146.233148.205

Cas Id

140-67-0

Smiles

CCC1=CC=C(C=C1)CC=C

Mol Log P

2.42372.977500000000002

Version

v1,v2

In Ch Ikey

LBWLUYQETBQAHO-UHFFFAOYSA-NZFMSMUAANRJZFM-UHFFFAOYSA-N

Ob Score

36.58979736.5937.24174337.2417431137.242

Suppress

Num Hdonors

Drug Likeness

0.5750.598

Num Hacceptors

Isomeric Smiles

CCC1=CC=C(C=C1)CC=CCOC1=CC=C(C=C1)CC=C

Molecule Weight

146.25148.22

Canonical Smiles

CCC1=CC=C(C=C1)CC=CCOC1=CC=C(C=C1)CC=C

Herb Alias Names

3-(4-Ethylphenyl)-1-propene18640-62-51-ethyl-4-prop-2-enylbenzene1-ethyl-4-(prop-2-en-1-yl)benzeneMFCD06201189Benzene, 1-ethyl-4-(2-propenyl)-DTXSID501019386AKOS006345469EN300-6983921-allyl-4-ethylbenzene, 1-ethyl-4-prop-2-enylbenzene

Molecular Weight

146.110

Molecular Weight

148.2

Molecular Formula

C11H14

Molecular Formula

C10H12O

Molecular Formula

C10H12OC11H14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.214

Quantitative Estimate Of Drug Likeness（Qed）

0.575