Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5719
- Core Entity Id
- 9546
- Source Entity Count
- 1
- Preferred Name
- 4,7-dimethyl-1-tetralone
- Name En
- Pubchem Id
- 5316902
- Smiles Canonical
- CC1CCC(=O)C2=C1C=CC(=C2)C
- Molecular Formula
- C12H14O
- Molecular Weight
- 174.2430
- Inchikey
- SQESYXTWWGWCFK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3
- Isomeric Smiles
- CC1CCC(=O)C2=C1C=CC(=C2)C
- Cas Id
- Ob Score
- 34.4136
- Mol Logp
- 3.0750
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,7-Dimethyl-1-Tetralone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,7-Dimethyl-1-Tetralone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,7-Dimethyl-1-tetralone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,7-dimethyl-1-tetralone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,7-dimethyl-1-tetralone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,7-dimethyl-1-tetralone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(S)-11,12,13-Trinor-7-calamenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-11,12,13-Trinor-7-calamenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Dimethyl-4-keto-tetrahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Dimethyl-4-keto-tetrahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
28449-86-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
28449-86-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Dimethyltetral-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-Dimethyltetral-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197199
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197199
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13383481
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13383481
Role
alias
Source
itcmdb_public
Preferred
No
Name
SQESYXTWWGWCFK-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SQESYXTWWGWCFK-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-11,12,13-Trinor-7-calamenone16-Dimethyl-4-keto-tetrahydronaphthalene28449-86-74,7-Dimethyltetral-1-one4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-oneCHEBI:197199SCHEMBL13383481SQESYXTWWGWCFK-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010109
Npass
NPC319305
Tcmid
6412
Tcmsp
MOL004039
Sym Map
SMIT00547
Pub Chem
5316902
Tcmbank
TCMBANKIN040571
Etcm Ingredient
4,7-Dimethyl-1-tetralone
Itcmdb Generated
ITX-INGREDIENT-DEF37A99C9D4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3
Mol Wt
174.243
Smiles
CC1CCC(=O)C2=C1C=CC(=C2)C
Mol Log P
3.075020000000002
Version
v1,v2
In Ch Ikey
SQESYXTWWGWCFK-UHFFFAOYSA-N
Ob Score
34.4135915634.41359234.414
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/06413.mol2
Reference
900, 1089
Num Hdonors
0
Drug Likeness
0.59
Num Hacceptors
1
Isomeric Smiles
CC1CCC(=O)C2=C1C=CC(=C2)C
Molecule Weight
174.26
Canonical Smiles
CC1CCC(=O)C2=C1C=CC(=C2)C
Herb Alias Names
4,7-Dimethyltetral-1-one28449-86-74,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one(S)-11,12,13-Trinor-7-calamenone16-Dimethyl-4-keto-tetrahydronaphthalene4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-oneSCHEMBL13383481CHEBI:197199SQESYXTWWGWCFK-UHFFFAOYSA-N
Molecular Weight
174.100
Molecular Weight
174.24 g/mol
Molecule Formula
C12H14O
Molecular Formula
C12H14O
Molecular Formula
C12H14O
Molecular Formula
C12H14O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.502
Quantitative Estimate Of Drug Likeness（Qed）
0.590