Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38467
- Core Entity Id
- 64977
- Source Entity Count
- 1
- Preferred Name
- 1,4,6-trimethyl-1,2,3,4-tetralin
- Name En
- Pubchem Id
- 147782297
- Smiles Canonical
- CC1CCC(C2=C1C=CC(=C2)C)C
- Molecular Formula
- C13H18
- Molecular Weight
- 174.2870
- Inchikey
- HIACZWPSGFMDRF-MNOVXSKESA-N
- Inchi
- InChI=1S/C13H18/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h4,7-8,10-11H,5-6H2,1-3H3/t10-,11+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@H](C2=C1C=CC(=C2)C)C
- Cas Id
- Ob Score
- 45.1500
- Mol Logp
- 3.9958
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,4,6-Trimethyl-1,2,3,4-Tetralin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,4,6-Trimethyl-1,2,3,4-Tetralin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4,6-trimethyl-1,2,3,4-tetralin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4,6-trimethyl-1,2,3,4-tetralin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4,6-trimethyl-1,2,3,4-tetralin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4,6-trimethyl-1,2,3,4-tetralin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001336
Tcmsp
MOL007462
Sym Map
SMIT08894
Pub Chem
147782297
Tcmbank
TCMBANKIN024501
Etcm Ingredient
1,4,6-trimethyl-1,2,3,4-tetralin
Itcmdb Generated
ITX-INGREDIENT-A9A84311FA2C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H18/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h4,7-8,10-11H,5-6H2,1-3H3/t10-,11+/m1/s1
Mol Wt
174.287
Mol Log P
3.995820000000003
Version
v1,v2
In Ch Ikey
HIACZWPSGFMDRF-MNOVXSKESA-N
Ob Score
45.1545.15023345.15023343
Suppress
0
Num Hdonors
0
Drug Likeness
0.557
Num Hacceptors
0
Isomeric Smiles
C[C@@H]1CC[C@@H](C2=C1C=CC(=C2)C)C
Molecule Weight
174.31
Canonical Smiles
CC1CCC(C2=C1C=CC(=C2)C)C
Molecular Weight
174.140
Molecular Weight
174.31
Molecular Formula
C13H18
Molecular Formula
C13H18
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.557