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
- 17427
- Core Entity Id
- 22539
- Source Entity Count
- 1
- Preferred Name
- Dispardiol b
- Name En
- Pubchem Id
- 11037550
- Smiles Canonical
- CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(C)(C)O)O)OC(=O)C=C2C3=CC=CC=C3)O
- Molecular Formula
- C25H28O7
- Molecular Weight
- 440.4920
- Inchikey
- DFBLQWGFTJWAOT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H28O7/c1-5-13(2)21(28)20-22(29)16(11-17(26)25(3,4)31)24-19(23(20)30)15(12-18(27)32-24)14-9-7-6-8-10-14/h6-10,12-13,17,26,29-31H,5,11H2,1-4H3
- Isomeric Smiles
- CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(C)(C)O)O)OC(=O)C=C2C3=CC=CC=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7743
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dispardiol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dispardiol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dispardiol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dispardiol b
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
Aliases
Additional names normalized into the restored final schema.
不等红厚壳BU DENG HONG HOU KEDisparate Beautyleaf*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024253
Npass
NPC121020
Tcmid
6512
Pub Chem
11037550
Tcmbank
TCMBANKIN037044
Etcm Ingredient
Dispardiol B
Itcmdb Generated
ITX-INGREDIENT-092BF1EA6363
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H28O7/c1-5-13(2)21(28)20-22(29)16(11-17(26)25(3,4)31)24-19(23(20)30)15(12-18(27)32-24)14-9-7-6-8-10-14/h6-10,12-13,17,26,29-31H,5,11H2,1-4H3
Mol Wt
440.4920000000001
Mol Log P
3.774300000000004
In Ch Ikey
DFBLQWGFTJWAOT-UHFFFAOYSA-N
Tcm Name
不等红厚壳
Tcm Name2
BU DENG HONG HOU KE
Mol2 Path
/TCM_database/2007_3d_all/06513.mol2
Reference
5196
Num Hdonors
4
Tcm Name En
Disparate Beautyleaf*
Drug Likeness
0.325
Num Hacceptors
7
Isomeric Smiles
CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(C)(C)O)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)O)OC(=O)C=C2C3=CC=CC=C3)O
Molecular Weight
440.180
Molecular Weight
440.5 g/mol
Molecular Formula
C25H28O7
Molecular Formula
C25H28O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.325