Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1238
- Core Entity Id
- 4570
- Source Entity Count
- 1
- Preferred Name
- 2,6-dibutyl-p-cresol
- Name En
- Pubchem Id
- 11117575
- Smiles Canonical
- CCCCC1=CC(=CC(=C1O)CCCC)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- LZFZQYNTEZSWCP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24O/c1-4-6-8-13-10-12(3)11-14(15(13)16)9-7-5-2/h10-11,16H,4-9H2,1-3H3
- Isomeric Smiles
- CCCCC1=CC(=CC(=C1O)CCCC)C
- 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
2,6-Dibutyl-p-cresol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-dibutyl-p-cresol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-dibutyl-p-cresol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-dibutyl-p-cresol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-di-butyl-4-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dibutyl-4-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
720-39-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
720-39-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228976
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228976
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801032024
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801032024
Role
alias
Source
itcmdb_public
Preferred
No
Name
LZFZQYNTEZSWCP-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LZFZQYNTEZSWCP-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL280118
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL280118
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6-di-butyl-4-methylphenol2,6-dibutyl-4-methylphenol720-39-8CHEBI:228976DTXSID801032024LZFZQYNTEZSWCP-UHFFFAOYSA-NSCHEMBL280118
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004876
Tcmid
5401
Pub Chem
11117575
Tcmbank
TCMBANKIN038636
Etcm Ingredient
2,6-Dibutyl-p-cresol
Itcmdb Generated
ITX-INGREDIENT-1475B4FCA59A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-4-6-8-13-10-12(3)11-14(15(13)16)9-7-5-2/h10-11,16H,4-9H2,1-3H3
Mol Wt
220.3559999999999
Smiles
CCCCC1=CC(=CC(=C1O)CCCC)C
Mol Log P
4.385820000000003
In Ch Ikey
LZFZQYNTEZSWCP-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05402.mol2
Reference
1534
Num Hdonors
1
Drug Likeness
0.754
Num Hacceptors
1
Isomeric Smiles
CCCCC1=CC(=CC(=C1O)CCCC)C
Canonical Smiles
CCCCC1=CC(=CC(=C1O)CCCC)C
Herb Alias Names
2,6-dibutyl-4-methylphenolSCHEMBL2801182,6-di-butyl-4-methylphenolCHEBI:228976LZFZQYNTEZSWCP-UHFFFAOYSA-NDTXSID801032024720-39-8
Molecular Weight
222.160
Molecular Weight
220.35 g/mol
Molecular Formula
C14H22O2
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.423
Quantitative Estimate Of Drug Likeness（Qed）
0.719