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
- 5607
- Core Entity Id
- 9422
- Source Entity Count
- 1
- Preferred Name
- 4',5',7-triacetoxy-2'-methoxyisoflavone
- Name En
- Pubchem Id
- 5322003
- Smiles Canonical
- CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3OC)OC(=O)C)OC(=O)C
- Molecular Formula
- C22H18O9
- Molecular Weight
- 426.3770
- Inchikey
- JEGLRHUJYPUQBX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H18O9/c1-11(23)29-14-5-6-15-19(7-14)28-10-17(22(15)26)16-8-20(30-12(2)24)21(31-13(3)25)9-18(16)27-4/h5-10H,1-4H3
- Isomeric Smiles
- CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3OC)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2445
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4',5',7-Triacetoxy-2'-methoxyisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',5',7-triacetoxy-2'-methoxyisoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4',5',7-triacetoxy-2'-methoxyisoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
光亮黄檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG LIANG HUANG TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shining Rosewood*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
光亮黄檀GUANG LIANG HUANG TANShining Rosewood*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009982
Tcmid
21512
Pub Chem
5322003
Tcmbank
TCMBANKIN044990
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H18O9/c1-11(23)29-14-5-6-15-19(7-14)28-10-17(22(15)26)16-8-20(30-12(2)24)21(31-13(3)25)9-18(16)27-4/h5-10H,1-4H3
Mol Wt
426.3770000000002
Mol Log P
3.244500000000001
In Ch Ikey
JEGLRHUJYPUQBX-UHFFFAOYSA-N
Tcm Name
光亮黄檀
Tcm Name2
GUANG LIANG HUANG TAN
Mol2 Path
/TCM_database/2007_3d_all/21528.mol2
Reference
1992
Num Hdonors
0
Tcm Name En
Shining Rosewood*
Drug Likeness
0.447
Num Hacceptors
9
Isomeric Smiles
CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3OC)OC(=O)C)OC(=O)C
Canonical Smiles
CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3OC)OC(=O)C)OC(=O)C
Molecular Formula
C22H18O9
Num Rotatable Bonds
5