Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 977
- Core Entity Id
- 4281
- Source Entity Count
- 1
- Preferred Name
- 2,5,5-trimethyl-3-phenyl-cyclohexanone
- Name En
- Pubchem Id
- 589263
- Smiles Canonical
- CC1C(CC(CC1=O)(C)C)C2=CC=CC=C2
- Molecular Formula
- C15H20O
- Molecular Weight
- 216.3240
- Inchikey
- BHKLBXWOEOPDGT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20O/c1-11-13(12-7-5-4-6-8-12)9-15(2,3)10-14(11)16/h4-8,11,13H,9-10H2,1-3H3
- Isomeric Smiles
- CC1C(CC(CC1=O)(C)C)C2=CC=CC=C2
- Cas Id
- Ob Score
- 50.4510
- Mol Logp
- 3.7954
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,5,5-Trimethyl-3-Phenyl-Cyclohexanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,5,5-Trimethyl-3-Phenyl-Cyclohexanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,5,5-Trimethyl-3-phenyl-cyclohexanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,5,5-Trimethyl-3-phenyl-cyclohexanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5,5-trimethyl-3-phenyl-cyclohexanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5,5-trimethyl-3-phenyl-cyclohexanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
BHKLBXWOEOPDGT-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
BHKLBXWOEOPDGT-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BHKLBXWOEOPDGT-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004577
Tcmsp
MOL003456
Sym Map
SMIT05520
Pub Chem
589263
Tcmbank
TCMBANKIN002393
Etcm Ingredient
2,5,5-Trimethyl-3-phenyl-cyclohexanone
Itcmdb Generated
ITX-INGREDIENT-820253298E4B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H20O/c1-11-13(12-7-5-4-6-8-12)9-15(2,3)10-14(11)16/h4-8,11,13H,9-10H2,1-3H3
Mol Wt
216.324
Smiles
CC1C(CC(CC1=O)(C)C)C2=CC=CC=C2
Mol Log P
3.795400000000003
Version
v1,v2
In Ch Ikey
BHKLBXWOEOPDGT-UHFFFAOYSA-N
Ob Score
50.45150.4510256850.451026
Suppress
0
Num Hdonors
0
Drug Likeness
0.698
Num Hacceptors
1
Isomeric Smiles
CC1C(CC(CC1=O)(C)C)C2=CC=CC=C2
Molecule Weight
216.35
Canonical Smiles
CC1C(CC(CC1=O)(C)C)C2=CC=CC=C2
Herb Alias Names
BHKLBXWOEOPDGT-UHFFFAOYSA-N
Molecular Weight
216.150
Molecular Weight
216.32 g/mol
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.129
Quantitative Estimate Of Drug Likeness（Qed）
0.698