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
- 23746
- Core Entity Id
- 29580
- Source Entity Count
- 1
- Preferred Name
- Kazinol j
- Name En
- Pubchem Id
- 21637732
- Smiles Canonical
- CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)OC)O)O)CC=C(C)C)C
- Molecular Formula
- C26H34O4
- Molecular Weight
- 410.5540
- Inchikey
- BUWRWZUUCOLPSX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H34O4/c1-17(2)9-13-22-20(15-24(28)26(29)23(22)14-10-18(3)4)8-6-7-19-11-12-21(27)16-25(19)30-5/h9-12,15-16,27-29H,6-8,13-14H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)OC)O)O)CC=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.0047
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kazinol J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kazinol j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kazinol j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kazinol j
Role
preferred
Source
TCMBank
Preferred
Yes
Name
104778-05-4
Role
alias
Source
HERB_v2
Preferred
No
Name
104778-05-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3-(4-hydroxy-2-methoxyphenyl)propyl)-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[3-(4-hydroxy-2-methoxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464845
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464845
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
104778-05-45-(3-(4-hydroxy-2-methoxyphenyl)propyl)-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol5-[3-(4-hydroxy-2-methoxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diolCHEMBL464845
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032124
Npass
NPC15543
Tcmid
12185
Pub Chem
21637732
Tcmbank
TCMBANKIN048918
Etcm Ingredient
Kazinol J
Itcmdb Generated
ITX-INGREDIENT-26B1398C994E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O4/c1-17(2)9-13-22-20(15-24(28)26(29)23(22)14-10-18(3)4)8-6-7-19-11-12-21(27)16-25(19)30-5/h9-12,15-16,27-29H,6-8,13-14H2,1-5H3
Mol Wt
410.5540000000001
Smiles
CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)OC)O)O)CC=C(C)C)C
Mol Log P
6.004700000000007
In Ch Ikey
BUWRWZUUCOLPSX-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12189.mol2
Reference
3085
Num Hdonors
3
Drug Likeness
0.35
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)OC)O)O)CC=C(C)C)C
Canonical Smiles
CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)OC)O)O)CC=C(C)C)C
Herb Alias Names
5-(3-(4-hydroxy-2-methoxyphenyl)propyl)-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol5-[3-(4-hydroxy-2-methoxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diolCHEMBL464845104778-05-4
Molecular Weight
410.250
Molecular Weight
410.5 g/mol
Molecular Formula
C26H34O4
Molecular Formula
C26H34O4
Molecular Formula
C26H34O4
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.203
Quantitative Estimate Of Drug Likeness（Qed）
0.350