Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39032
- Core Entity Id
- 69992
- Source Entity Count
- 1
- Preferred Name
- 1,7-dimethoxynaphthalene
- Name En
- Pubchem Id
- 79197
- Smiles Canonical
- COC1=CC2=C(C=CC=C2OC)C=C1
- Molecular Formula
- C12H12O2
- Molecular Weight
- 188.2260
- Inchikey
- SNJIXGITYNNHDO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O2/c1-13-10-7-6-9-4-3-5-12(14-2)11(9)8-10/h3-8H,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C=CC=C2OC)C=C1
- Cas Id
- 5309-18-2
- Ob Score
- 32.0199
- Mol Logp
- 2.8570
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,7-Dimethoxynaphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,7-Dimethoxynaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-Dimethoxynaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,7-Dimethoxynaphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,7-dimethoxynaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,7-dimethoxynaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,7-Dimethoxynaphthalene, 97%
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Dimethoxynaphthalene, 97%
Role
alias
Source
HERB_v2
Preferred
No
Name
5309-18-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5309-18-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5309-18-2
Role
alias
Source
TCMBank
Preferred
No
Name
575585_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30201169
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30201169
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C12H12O2/c1-13-10-7-6-9-4-3-5-12(14-2)11(9)8-10/h3-8H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00039590
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00039590
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 59835
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 59835
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC59835
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, 1,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, 1,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,7-dimethoxy- (8CI)(9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,7-dimethoxy- (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, 1,7-dimethoxy- (8CI)(9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL443625
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL443625
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5409760
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00159511
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,7-Dimethoxynaphthalene, 97%5309-18-2575585_ALDRICHDTXSID30201169InChI=1/C12H12O2/c1-13-10-7-6-9-4-3-5-12(14-2)11(9)8-10/h3-8H,1-2HMFCD00039590NSC 59835NSC59835Naphthalene, 1,7-dimethoxy-Naphthalene, 1,7-dimethoxy- (8CI)(9CI)SCHEMBL443625ST5409760ZINC00159511
Cross References
Trusted external identifiers retained for this final record.
Cas
5309-18-2
Herb
HBIN002023
Tcmsp
MOL002091
Sym Map
SMIT04397
Pub Chem
79197
Tcmbank
TCMBANKIN022725
Etcm Ingredient
1,7-Dimethoxynaphthalene
Itcmdb Generated
ITX-INGREDIENT-664313186AE0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H12O2/c1-13-10-7-6-9-4-3-5-12(14-2)11(9)8-10/h3-8H,1-2H3
Mol Wt
188.226
Cas Id
5309-18-2
Smiles
COC1=CC2=C(C=CC=C2OC)C=C1
Mol Log P
2.857000000000001
Version
v1,v2
In Ch Ikey
SNJIXGITYNNHDO-UHFFFAOYSA-N
Ob Score
32.01990232.0199021232.02
Suppress
0
Num Hdonors
0
Drug Likeness
0.721
Num Hacceptors
2
Isomeric Smiles
COC1=CC2=C(C=CC=C2OC)C=C1
Molecule Weight
188.24
Canonical Smiles
COC1=CC2=C(C=CC=C2OC)C=C1
Herb Alias Names
5309-18-2Naphthalene, 1,7-dimethoxy-NSC 59835DTXSID30201169NSC59835MFCD00039590Naphthalene, 1,7-dimethoxy- (8CI)(9CI)SCHEMBL4436251,7-Dimethoxynaphthalene, 97%
Molecular Weight
188.080
Molecular Weight
188.22
Molecular Formula
C12H12O2
Molecular Formula
C12H12O2
Molecular Formula
C12H12O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.151
Quantitative Estimate Of Drug Likeness（Qed）
0.721