Relationship Network
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38011
- Core Entity Id
- 61096
- Source Entity Count
- 1
- Preferred Name
- 1,5,8-trimethyl-1,2-dihydronaphthalene
- Name En
- Pubchem Id
- 20595
- Smiles Canonical
- CC1CC=CC2=C(C=CC(=C12)C)C
- Molecular Formula
- C13H16
- Molecular Weight
- 172.2710
- Inchikey
- YJFOZRTWRVNHOG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3
- Isomeric Smiles
- CC1CC=CC2=C(C=CC(=C12)C)C
- Cas Id
- 4506-36-9
- Ob Score
- 47.6880
- Mol Logp
- 3.8238
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-Dihydro-1,5,8-Trimethylnaphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,5,8-Trimethyl-1,2-Dihydro-Naphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2-DIHYDRO-1,5,8-TRIMETHYLNAPHTHALENE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-DIHYDRO-1,5,8-TRIMETHYLNAPHTHALENE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-Dihydro-1,5,8-Trimethylnaphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-dihydro-1,5,8-trimethylnaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-dihydro-1,5,8-trimethylnaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,5,8-Trimethyl-1,2-Dihydro-Naphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,5,8-trimethyl-1,2-dihydro-naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,5,8-trimethyl-1,2-dihydronaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,5,8-trimethyl-1,2-dihydronaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5,8-trimethyl-1,2-dihydronaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-DIHYDRO-1,5,8-TRIMETHYLNAPHTHALENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-DIHYDRO-1,5,8-TRIMETHYLNAPHTHALENE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dihydro-1,5,8-trimethylanaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
1,4,5-TRIMETHYL-5,6-DIHYDRONAPHTHALENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,5-TRIMETHYL-5,6-DIHYDRONAPHTHALENE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,5-trimethyl-5,6-dialin
Role
alias
Source
TCMBank
Preferred
No
Name
1,5,8-Trimethyl-1,2-dihydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,8-Trimethyl-1,2-dihydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,8-trimethyl-1,2-dihydro-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
4506-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4506-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2-dihydro-1,5,8-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2-dihydro-1,5,8-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Y6D44B0088
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Y6D44B0088
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y6D44B0088
Role
alias
Source
HERB_v2
Preferred
No
Name
Y6D44B0088
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Dihydro-1,5,8-Trimethylnaphthalene1,5,8-Trimethyl-1,2-Dihydro-Naphthalene1,2-dihydro-1,5,8-trimethylanaphthalene1,4,5-TRIMETHYL-5,6-DIHYDRONAPHTHALENE1,4,5-trimethyl-5,6-dialin4506-36-9Naphthalene, 1,2-dihydro-1,5,8-trimethyl-UNII-Y6D44B0088Y6D44B0088
Cross References
Trusted external identifiers retained for this final record.
Cas
4506-36-9
Herb
HBIN000792HBIN001598
Tcmsp
MOL007461MOL010789
Sym Map
SMIT08893SMIT11782SMIT20134
Tcm Id
9514
Pub Chem
20595
Tcmbank
TCMBANKIN001448TCMBANKIN030931
Etcm Ingredient
1,2-DIHYDRO-1,5,8-TRIMETHYLNAPHTHALENE1,5,8-trimethyl-1,2-dihydro-naphthalene
Itcmdb Generated
ITX-INGREDIENT-464B133C1634ITX-INGREDIENT-6A7F04610828ITX-INGREDIENT-B8654DAA23AB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3
Mol Wt
172.271
Cas Id
4506-36-9
Smiles
CC1CC=CC2=C(C=CC(=C12)C)C
Mol Log P
3.823840000000002
Version
v1v1,v2v2
In Ch Ikey
YJFOZRTWRVNHOG-UHFFFAOYSA-N
Ob Score
47.68847.6880978647.68809853.22353.2230795853.22308
Suppress
0
Num Hdonors
0
Drug Likeness
0.558
Num Hacceptors
0
Isomeric Smiles
CC1CC=CC2=C(C=CC(=C12)C)C
Molecule Weight
172.29
Canonical Smiles
CC1CC=CC2=C(C=CC(=C12)C)C
Herb Alias Names
1,5,8-Trimethyl-1,2-dihydronaphthalene4506-36-91,4,5-TRIMETHYL-5,6-DIHYDRONAPHTHALENENaphthalene, 1,2-dihydro-1,5,8-trimethyl-Y6D44B0088UNII-Y6D44B00881,5,8-Trimethyl-1,2-dihydronaphthalene #
Molecular Weight
172.130
Molecular Weight
172.27 g/mol172.29
Molecular Formula
C13H16
Molecular Formula
C13H16
Molecular Formula
C13H16
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.8140.951
Quantitative Estimate Of Drug Likeness（Qed）
0.558