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
- 40065
- Core Entity Id
- 79744
- Source Entity Count
- 1
- Preferred Name
- 1-tert-butyl-7-methoxynaphthalene
- Name En
- Pubchem Id
- 608110
- Smiles Canonical
- CC(C)(C)C1=CC=CC2=C1C=C(C=C2)OC
- Molecular Formula
- C15H18O
- Molecular Weight
- 214.3080
- Inchikey
- KGIHXPXSMAHFPD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H18O/c1-15(2,3)14-7-5-6-11-8-9-12(16-4)10-13(11)14/h5-10H,1-4H3
- Isomeric Smiles
- CC(C)(C)C1=CC=CC2=C1C=C(C=C2)OC
- Cas Id
- Ob Score
- 27.4638
- Mol Logp
- 4.1459
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Tert-Butyl-7-Methoxynaphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Tert-Butyl-7-Methoxynaphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-tert-Butyl-7-methoxynaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-tert-Butyl-7-methoxynaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-tert-butyl-7-methoxynaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-tert-butyl-7-methoxynaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-tert-Butyl-7-methoxynaphthalene #
Role
alias
Source
HERB_v2
Preferred
No
Name
1-tert-Butyl-7-methoxynaphthalene #
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-tert-butyl-7-methoxy-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
60683-42-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
60683-42-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00345928
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00345928
Role
alias
Source
itcmdb_public
Preferred
No
Name
KGIHXPXSMAHFPD-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
KGIHXPXSMAHFPD-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1-(1,1-dimethylethyl)-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1-(1,1-dimethylethyl)-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, 1-(1,1-dimethylethyl)-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22967806
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22967806
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-tert-Butyl-7-methoxynaphthalene #1-tert-butyl-7-methoxy-naphthalene60683-42-3DTXSID00345928KGIHXPXSMAHFPD-UHFFFAOYSA-NNaphthalene, 1-(1,1-dimethylethyl)-7-methoxy-SCHEMBL22967806
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003336
Tcmsp
MOL005556
Sym Map
SMIT07298
Pub Chem
608110
Tcmbank
TCMBANKIN034604
Etcm Ingredient
1-tert-Butyl-7-methoxynaphthalene
Itcmdb Generated
ITX-INGREDIENT-45C8FCEC9B08
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H18O/c1-15(2,3)14-7-5-6-11-8-9-12(16-4)10-13(11)14/h5-10H,1-4H3
Mol Wt
214.308
Smiles
CC(C)(C)C1=CC=CC2=C1C=C(C=C2)OC
Mol Log P
4.145900000000005
Version
v1,v2
In Ch Ikey
KGIHXPXSMAHFPD-UHFFFAOYSA-N
Ob Score
27.4637627.463760327.464
Suppress
0
Num Hdonors
0
Drug Likeness
0.693
Num Hacceptors
1
Isomeric Smiles
CC(C)(C)C1=CC=CC2=C1C=C(C=C2)OC
Molecule Weight
214.33
Canonical Smiles
CC(C)(C)C1=CC=CC2=C1C=C(C=C2)OC
Herb Alias Names
60683-42-3Naphthalene, 1-(1,1-dimethylethyl)-7-methoxy-SCHEMBL22967806DTXSID00345928KGIHXPXSMAHFPD-UHFFFAOYSA-N1-tert-Butyl-7-methoxynaphthalene #
Molecular Weight
214.140
Molecular Weight
214.3 g/mol
Molecular Formula
C15H18O
Molecular Formula
C15H18O
Molecular Formula
C15H18O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.625
Quantitative Estimate Of Drug Likeness（Qed）
0.693