Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2164
- Core Entity Id
- 5594
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-5-(1-methylene)-1,3-cyclohexadiene
- Name En
- Pubchem Id
- 153683347
- Smiles Canonical
- CC1=C2CC(C2)C=C1
- Molecular Formula
- C8H10
- Molecular Weight
- 106.1680
- Inchikey
- UVDPSDMDGIAQNP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10/c1-6-2-3-7-4-8(6)5-7/h2-3,7H,4-5H2,1H3
- Isomeric Smiles
- CC1=C2CC(C2)C=C1
- Cas Id
- Ob Score
- 39.9135
- Mol Logp
- 2.2827
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-5-(1-Methylene)-1,3-Cyclohexadiene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-5-(1-Methylene)-1,3-Cyclohexadiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-5-(1-methylene)-1,3-cyclohexadiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-5-(1-methylene)-1,3-cyclohexadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-5-(1-methylene)-1,3-cyclohexadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-5-(1-methylene)-1,3-cyclohexadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005983
Tcmsp
MOL002169
Sym Map
SMIT04466
Pub Chem
153683347
Tcmbank
TCMBANKIN022528
Etcm Ingredient
2-methyl-5-(1-methylene)-1,3-cyclohexadiene
Itcmdb Generated
ITX-INGREDIENT-7EE0B5ECDA98
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H10/c1-6-2-3-7-4-8(6)5-7/h2-3,7H,4-5H2,1H3
Mol Wt
106.168
Mol Log P
2.2827
Version
v1,v2
In Ch Ikey
UVDPSDMDGIAQNP-UHFFFAOYSA-N
Ob Score
39.91351739.9135172339.914
Suppress
0
Num Hdonors
0
Drug Likeness
0.444
Num Hacceptors
0
Isomeric Smiles
CC1=C2CC(C2)C=C1
Molecule Weight
106.18
Canonical Smiles
CC1=C2CC(C2)C=C1
Molecular Weight
106.080
Molecular Weight
106.18
Molecular Formula
C8H10
Molecular Formula
C8H10
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.851
Quantitative Estimate Of Drug Likeness（Qed）
0.444