Relationship Network
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39645
- Core Entity Id
- 75407
- Source Entity Count
- 1
- Preferred Name
- Dehydro-p-cymene
- Name En
- Pubchem Id
- 22768675
- Smiles Canonical
- CC1=CC=C(C=C1)C(=C)C
- Molecular Formula
- C10H12
- Molecular Weight
- 132.2060
- Inchikey
- MMSLOZQEMPDGPI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
- Isomeric Smiles
- CC1=C(C=C(C=C1)C(=C)C)OC
- Cas Id
- Ob Score
- 11.6268
- Mol Logp
- 3.0281
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Methyl-4-Isopropenyl-Benzene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydro-P-Cymene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-4-Isopropenyl-Benzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-4-isopropenyl-benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-4-isopropenyl-benzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-methyl-4-isopropenyl-benzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydro-P-Cymene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydro-p-cymene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydro-p-cymene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-isopropenyl toluene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-isopropenyl toluene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
p-Isopropenyl toluene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
橘皮(陈皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Methyl-4-(1-methylethenyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-4-(1-methylethenyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-4-(prop-1-en-2-yl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-4-(prop-1-en-2-yl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-4-isopropenylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-4-isopropenylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1195-32-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1195-32-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-P-Tolylpropene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-P-Tolylpropene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methoxy-1-methyl-4-(prop-1-en-2-yl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methoxy-1-methyl-4-(prop-1-en-2-yl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3794-96-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3794-96-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropenyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropenyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylisopropenylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylisopropenylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40628343
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40628343
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydro-p-cymene
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydro-p-cymene
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11611523
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11611523
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,p-Dimethylstyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,p-Dimethylstyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
p,alpha-Dimethylstyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
p,alpha-Dimethylstyrene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methyl-4-Isopropenyl-BenzeneP-isopropenyl toluene橘皮(陈皮)JU PITangerine Pericarp1-Methyl-4-(1-methylethenyl)benzene1-Methyl-4-(prop-1-en-2-yl)benzene1-Methyl-4-isopropenylbenzene1195-32-02-P-Tolylpropene2-methoxy-1-methyl-4-(prop-1-en-2-yl)benzene3794-96-54-Isopropenyltoluene4-MethylisopropenylbenzeneDTXSID40628343SCHEMBL11611523alpha,p-Dimethylstyrenep,alpha-Dimethylstyrene
Cross References
Trusted external identifiers retained for this final record.
Cas
1195-32-0
Herb
HBIN002781HBIN017749HBIN023070HBIN031057HBIN040143
Npass
NPC233209NPC288305
Tcmid
116141161631367313693435140618406194062041853
Tcmsp
MOL000607
Sym Map
SMIT03164SMIT20251
Pub Chem
2276867562385
Tcmbank
TCMBANKIN020428TCMBANKIN059902
Itcmdb Generated
ITX-INGREDIENT-57EF29A8F91AITX-INGREDIENT-66AF3A8645F1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3InChI=1S/C11H14O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-7H,1H2,2-4H3
Mol Wt
132.206162.232
Smiles
CC1=CC=C(C=C1)C(=C)C
Mol Log P
3.0281200000000013.036720000000002
Version
v1,v2v2
In Ch Ikey
MMSLOZQEMPDGPI-UHFFFAOYSA-NSHZSFIUMTQEXDN-UHFFFAOYSA-N
Ob Score
11.6267945911.62679511.627
Suppress
0
Tcm Name
橘皮(陈皮)
Tcm Name2
JU PI
Mol2 Path
/TCM_database/2007_3d_all/11619.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Tangerine Pericarp
Drug Likeness
0.5510.649
Num Hacceptors
01
Isomeric Smiles
CC1=C(C=C(C=C1)C(=C)C)OCCC1=CC=C(C=C1)C(=C)C
Molecule Weight
132.22
Canonical Smiles
CC1=C(C=C(C=C1)C(=C)C)OCCC1=CC=C(C=C1)C(=C)C
Herb Alias Names
2-methoxy-1-methyl-4-(prop-1-en-2-yl)benzene3794-96-5SCHEMBL11611523DTXSID40628343
Molecular Weight
132.2 g/mol
Molecular Formula
C10H12
Molecular Formula
C10H12C11H14O
Num Rotatable Bonds
12