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
- 17428
- Core Entity Id
- 22540
- Source Entity Count
- 1
- Preferred Name
- Disparinol b
- Name En
- Pubchem Id
- 10047855
- Smiles Canonical
- CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4770
- Inchikey
- ZJEGMYRKQKKGKH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O6/c1-5-14(4)22(28)21-23(29)17(11-18(26)13(2)3)25-20(24(21)30)16(12-19(27)31-25)15-9-7-6-8-10-15/h6-10,12,14,18,26,29-30H,2,5,11H2,1,3-4H3
- Isomeric Smiles
- CCC(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
- 4.5795
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Disparinol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Disparinol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Disparinol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
disparinol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL5290734
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5290734
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL5290734
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024254
Npass
NPC36705
Tcmid
6513
Pub Chem
10047855
Tcmbank
TCMBANKIN044399
Etcm Ingredient
Disparinol B
Itcmdb Generated
ITX-INGREDIENT-C90E47ACB518
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O6/c1-5-14(4)22(28)21-23(29)17(11-18(26)13(2)3)25-20(24(21)30)16(12-19(27)31-25)15-9-7-6-8-10-15/h6-10,12,14,18,26,29-30H,2,5,11H2,1,3-4H3
Mol Wt
422.4770000000001
Smiles
CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O
Mol Log P
4.579500000000006
In Ch Ikey
ZJEGMYRKQKKGKH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06514.mol2
Reference
5196
Num Hdonors
3
Drug Likeness
0.292
Num Hacceptors
6
Isomeric Smiles
CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O
Canonical Smiles
CCC(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
CHEMBL5290734
Molecular Weight
422.170
Molecular Weight
422.5 g/mol
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.735
Quantitative Estimate Of Drug Likeness（Qed）
0.292