Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 336
- Core Entity Id
- 3169
- Source Entity Count
- 1
- Preferred Name
- 2,3,4,5,-trimethylphenyl-2-butene
- Name En
- Pubchem Id
- 23427116
- Smiles Canonical
- CC1=C(C(=C(C=C1)C=CC(=O)C)C)C
- Molecular Formula
- C13H16O
- Molecular Weight
- 188.2700
- Inchikey
- MEDKLEZVUNZBJS-SOFGYWHQSA-N
- Inchi
- InChI=1S/C13H16O/c1-9-5-7-13(8-6-10(2)14)12(4)11(9)3/h5-8H,1-4H3/b8-6+
- Isomeric Smiles
- CC1=C(C(=C(C=C1)/C=C/C(=O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2141
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,4,5,-trimethylphenyl-2-butene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,4,5,-trimethylphenyl-2-butene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,4,5,-trimethylphenyl-2-butene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL505108
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505108
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL505108
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003856
Tcmid
42896
Pub Chem
23427116
Tcmbank
TCMBANKIN026524
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H16O/c1-9-5-7-13(8-6-10(2)14)12(4)11(9)3/h5-8H,1-4H3/b8-6+
Mol Wt
188.27
Smiles
CC1=C(C(=C(C=C1)C=CC(=O)C)C)C
Mol Log P
3.214060000000002
In Ch Ikey
MEDKLEZVUNZBJS-SOFGYWHQSA-N
Num Hdonors
0
Drug Likeness
0.651
Num Hacceptors
1
Isomeric Smiles
CC1=C(C(=C(C=C1)/C=C/C(=O)C)C)C
Canonical Smiles
CC1=C(C(=C(C=C1)C=CC(=O)C)C)C
Herb Alias Names
CHEMBL505108
Molecular Formula
C13H16O
Molecular Formula
C13H16O
Num Rotatable Bonds
2