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: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23745
- Core Entity Id
- 29579
- Source Entity Count
- 1
- Preferred Name
- Kazinol f
- Name En
- Pubchem Id
- 184311
- Smiles Canonical
- CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)O)O)O)CC=C(C)C)C
- Molecular Formula
- C25H32O4
- Molecular Weight
- 396.5270
- Inchikey
- PNQQDEFGJPUAGZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H32O4/c1-16(2)8-12-21-19(7-5-6-18-10-11-20(26)15-23(18)27)14-24(28)25(29)22(21)13-9-17(3)4/h8-11,14-15,26-29H,5-7,12-13H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)O)O)O)CC=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.7017
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kazinol F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kazinol f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kazinol f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kazinol f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Benzenediol, 5-(3-(2,4-dihydroxyphenyl)propyl)-3,4-bis(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenediol, 5-(3-(2,4-dihydroxyphenyl)propyl)-3,4-bis(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenediol,5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methyl-2-buten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenediol,5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methyl-2-buten-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
104494-35-1
Role
alias
Source
HERB_v2
Preferred
No
Name
104494-35-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3-(2,4-dihydroxyphenyl)propyl)-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457677
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457677
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID0068995
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID0068995
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10146504
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10146504
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7555982
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7555982
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Benzenediol, 5-(3-(2,4-dihydroxyphenyl)propyl)-3,4-bis(3-methyl-2-butenyl)-1,2-Benzenediol,5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methyl-2-buten-1-yl)-104494-35-15-(3-(2,4-dihydroxyphenyl)propyl)-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diolCHEMBL457677DTXCID0068995DTXSID10146504SCHEMBL7555982
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032123
Npass
NPC237667
Tcmid
12184
Pub Chem
184311
Tcmbank
TCMBANKIN042545
Etcm Ingredient
Kazinol F
Itcmdb Generated
ITX-INGREDIENT-FBC22B6762DC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H32O4/c1-16(2)8-12-21-19(7-5-6-18-10-11-20(26)15-23(18)27)14-24(28)25(29)22(21)13-9-17(3)4/h8-11,14-15,26-29H,5-7,12-13H2,1-4H3
Mol Wt
396.5270000000001
Smiles
CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)O)O)O)CC=C(C)C)C
Mol Log P
5.701700000000007
In Ch Ikey
PNQQDEFGJPUAGZ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12188.mol2
Reference
3085
Num Hdonors
4
Drug Likeness
0.341
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)O)O)O)CC=C(C)C)C
Canonical Smiles
CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)O)O)O)CC=C(C)C)C
Herb Alias Names
104494-35-11,2-Benzenediol, 5-(3-(2,4-dihydroxyphenyl)propyl)-3,4-bis(3-methyl-2-butenyl)-5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diolCHEMBL457677DTXSID101465041,2-Benzenediol,5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methyl-2-buten-1-yl)-5-(3-(2,4-dihydroxyphenyl)propyl)-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diolSCHEMBL7555982DTXCID0068995
Molecular Weight
396.230
Molecular Weight
396.5 g/mol
Molecular Formula
C25H32O4
Molecular Formula
C25H32O4
Molecular Formula
C25H32O4
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.216
Quantitative Estimate Of Drug Likeness（Qed）
0.341