Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 334
- Core Entity Id
- 3147
- Source Entity Count
- 1
- Preferred Name
- 2',3',4',5',6'-pentahydroxychalcone
- Name En
- Pubchem Id
- 71403595
- Smiles Canonical
- C1=CC=C(C=C1)C=CC(=O)C2=C(C(=C(C(=C2O)O)O)O)O
- Molecular Formula
- C15H12O6
- Molecular Weight
- 288.2550
- Inchikey
- IFZSQKSMKJRXKL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O6/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)13(19)15(21)14(20)12(10)18/h1-7,17-21H
- Isomeric Smiles
- C1=CC=C(C=C1)C=CC(=O)C2=C(C(=C(C(=C2O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1107
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2',3',4',5',6'-Pentahydroxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2',3',4',5',6'-pentahydroxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',3',4',5',6'-pentahydroxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',3',4',5',6'-pentahydroxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003854
Tcmid
16829
Pub Chem
71403595
Tcmbank
TCMBANKIN043296
Etcm Ingredient
2',3',4',5',6'-Pentahydroxychalcone
Itcmdb Generated
ITX-INGREDIENT-BE1B5795CA85
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H12O6/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)13(19)15(21)14(20)12(10)18/h1-7,17-21H
Mol Wt
288.2549999999999
Smiles
C1=CC=C(C=C1)C=CC(=O)C2=C(C(=C(C(=C2O)O)O)O)O
Mol Log P
2.110700000000002
In Ch Ikey
IFZSQKSMKJRXKL-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16842.mol2
Reference
3890
Num Hdonors
5
Drug Likeness
0.255
Num Hacceptors
6
Isomeric Smiles
C1=CC=C(C=C1)C=CC(=O)C2=C(C(=C(C(=C2O)O)O)O)O
Canonical Smiles
C1=CC=C(C=C1)C=CC(=O)C2=C(C(=C(C(=C2O)O)O)O)O
Molecular Weight
288.060
Molecular Weight
288.25 g/mol
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.158
Quantitative Estimate Of Drug Likeness（Qed）
0.725