Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16951
- Core Entity Id
- 22010
- Source Entity Count
- 1
- Preferred Name
- Dibutyl hydroxytoluene
- Name En
- Pubchem Id
- 20226228
- Smiles Canonical
- CCCCC1=C(C(=C(C=C1)C)O)CCCC
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- SPSPIUSUWPLVKD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24O/c1-4-6-8-13-11-10-12(3)15(16)14(13)9-7-5-2/h10-11,16H,4-9H2,1-3H3
- Isomeric Smiles
- CCCCC1=C(C(=C(C=C1)C)O)CCCC
- Cas Id
- Ob Score
- Mol Logp
- 4.3858
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dibutyl hydroxytoluene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dibutyl hydroxytoluene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dibutyl hydroxytoluene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL62288
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL62288
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPSPIUSUWPLVKD-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SPSPIUSUWPLVKD-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
dibutylhydroxy toluene
Role
alias
Source
HERB_v2
Preferred
No
Name
dibutylhydroxy toluene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL62288SPSPIUSUWPLVKD-UHFFFAOYSA-Ndibutylhydroxy toluene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023628
Tcmid
39622
Pub Chem
20226228
Tcmbank
TCMBANKIN009498
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-4-6-8-13-11-10-12(3)15(16)14(13)9-7-5-2/h10-11,16H,4-9H2,1-3H3
Mol Wt
220.3559999999999
Smiles
CCCCC1=C(C(=C(C=C1)C)O)CCCC
Mol Log P
4.385820000000003
In Ch Ikey
SPSPIUSUWPLVKD-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.754
Num Hacceptors
1
Isomeric Smiles
CCCCC1=C(C(=C(C=C1)C)O)CCCC
Canonical Smiles
CCCCC1=C(C(=C(C=C1)C)O)CCCC
Herb Alias Names
dibutylhydroxy tolueneSCHEMBL62288SPSPIUSUWPLVKD-UHFFFAOYSA-N
Molecular Weight
220.35 g/mol
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
6