Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17429
- Core Entity Id
- 22541
- Source Entity Count
- 1
- Preferred Name
- Disparinol d
- Name En
- Pubchem Id
- 10250877
- Smiles Canonical
- CC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O
- Molecular Formula
- C24H24O6
- Molecular Weight
- 408.4500
- Inchikey
- HUJQDILIRUAUFY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H24O6/c1-12(2)17(25)10-16-22(28)20(21(27)13(3)4)23(29)19-15(11-18(26)30-24(16)19)14-8-6-5-7-9-14/h5-9,11,13,17,25,28-29H,1,10H2,2-4H3
- Isomeric Smiles
- CC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1894
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Disparinol D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Disparinol D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Disparinol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Disparinol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
不等红厚壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BU DENG HONG HOU KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Disparate Beautyleaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL5282713
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5282713
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
不等红厚壳BU DENG HONG HOU KEDisparate Beautyleaf*CHEMBL5282713
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024255
Npass
NPC73776
Tcmid
6514
Pub Chem
10250877
Tcmbank
TCMBANKIN047630
Etcm Ingredient
Disparinol D
Itcmdb Generated
ITX-INGREDIENT-3EA4D43D91DA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H24O6/c1-12(2)17(25)10-16-22(28)20(21(27)13(3)4)23(29)19-15(11-18(26)30-24(16)19)14-8-6-5-7-9-14/h5-9,11,13,17,25,28-29H,1,10H2,2-4H3
Mol Wt
408.4500000000001
Mol Log P
4.189400000000004
In Ch Ikey
HUJQDILIRUAUFY-UHFFFAOYSA-N
Tcm Name
不等红厚壳
Tcm Name2
BU DENG HONG HOU KE
Mol2 Path
/TCM_database/2007_3d_all/06515.mol2
Reference
5196
Num Hdonors
3
Tcm Name En
Disparate Beautyleaf*
Drug Likeness
0.321
Num Hacceptors
6
Isomeric Smiles
CC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O
Canonical Smiles
CC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O
Herb Alias Names
CHEMBL5282713
Molecular Weight
408.160
Molecular Weight
408.4 g/mol
Molecular Formula
C24H24O6
Molecular Formula
C24H24O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.321