ITCMDBv1
IngredientID 12580

Beta-thujene

C10H16

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Herb: 12Ingredient: 1Target: 8Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12580
Core Entity Id
17153
Source Entity Count
1
Preferred Name
Beta-thujene
Name En
Pubchem Id
12444328
Smiles Canonical
CC1C=CC2(C1C2)C(C)C
Molecular Formula
C10H16
Molecular Weight
136.2380
Inchikey
GJYKUZUTZNTBEC-GUBZILKMSA-N
Inchi
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3
Isomeric Smiles
CC1C=CC2(C1C2)C(C)C
Cas Id
28634-89-1
Ob Score
38.2850
Mol Logp
2.8546
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
1
Drug Likeness
0.4860
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Bicyclo[3. 1. 0]Hex-2-Ene,4-Methyl-1-(1-Methylethyl)-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methylene-1-(1-Methylethyl)Bicyclo[3.1.0]Hex-2-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-thujene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-thujene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta.-Thujene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bicyclo[3. 1. 0]Hex-2-Ene,4-Methyl-1-(1-Methylethyl)-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bicyclo[3. 1. 0]hex-2-ene,4-methyl-1-(1-methylethyl)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bicyclo[3. 1. 0]hex-2-ene,4-methyl-1-(1-methylethyl)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylene-1-(1-Methylethyl)Bicyclo[3.1.0]Hex-2-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-2-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-2-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-2-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-2-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.-Thujene
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Thujene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Thujene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Thujene
Role
alias
Source
itcmdb_public
Preferred
No
Name
28634-89-1
Role
alias
Source
HERB_v2
Preferred
No
Name
28634-89-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.0]hex-2-ene,4-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.1.0]hex-2-ene,4-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:138047
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:138047
Role
alias
Source
itcmdb_public
Preferred
No
Name
GJYKUZUTZNTBEC-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
GJYKUZUTZNTBEC-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Bicyclo[3. 1. 0]Hex-2-Ene,4-Methyl-1-(1-Methylethyl)-Methylene-1-(1-Methylethyl)Bicyclo[3.1.0]Hex-2-EneBeta.-Thujene.beta.-Thujene1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene2-Thujene28634-89-14-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-eneBicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-Bicyclo[3.1.0]hex-2-ene,4-CHEBI:138047GJYKUZUTZNTBEC-UHFFFAOYSA-N

Cross References

Trusted external identifiers retained for this final record.

Cas
28634-89-1
Herb
HBIN018341HBIN018423HBIN035192
Npass
NPC139557
Tcmid
32952331523533638551
Tcmsp
MOL001109MOL002499MOL006701MOL009456
Sym Map
SMIT03580SMIT04721SMIT08271SMIT22608
Tcm Id
6236
Pub Chem
12444328520384
Tcmbank
TCMBANKIN013560
Etcm Ingredient
Methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-2-ene
Itcmdb Generated
ITX-INGREDIENT-6F101D5EC0EFITX-INGREDIENT-E0BBB8C6B232

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3/t8-,9-,10-/m0/s1
Mol Wt
136.238
Cas Id
28634-89-1
Mol Log P
2.854600000000001
Version
v1,v2v2
In Ch Ikey
GJYKUZUTZNTBEC-GUBZILKMSA-NGJYKUZUTZNTBEC-UHFFFAOYSA-N
Ob Score
38.28538.2851188838.28511946.44250.91350.91315379
Suppress
0
Num Hdonors
0
Drug Likeness
0.486
Num Hacceptors
0
Isomeric Smiles
CC1C=CC2(C1C2)C(C)CC[C@H]1C=C[C@@]2([C@H]1C2)C(C)C
Molecule Weight
134.24136.26
Canonical Smiles
CC1C=CC2(C1C2)C(C)C
Herb Alias Names
2-ThujeneBicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-28634-89-14-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene.beta.-ThujeneBicyclo[3.1.0]hex-2-ene,4-CHEBI:138047GJYKUZUTZNTBEC-UHFFFAOYSA-N1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene
Molecular Weight
134.110
Molecular Weight
136.23
Molecular Formula
C10H14
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.898
Quantitative Estimate Of Drug Likeness（Qed）
0.517