Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 14Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5604
- Core Entity Id
- 9419
- Source Entity Count
- 1
- Preferred Name
- 4,5,6-trihydroxy-aurone
- Name En
- Pubchem Id
- 5322048
- Smiles Canonical
- C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C(=C3O)O)O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- DYDUQRQYDQHKJU-WDZFZDKYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-9-7-10-12(15(19)13(9)17)14(18)11(20-10)6-8-4-2-1-3-5-8/h1-7,16-17,19H/b11-6-
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C(=C3O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4196
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,5,6-Trihydroxy-Aurone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,5,6-Trihydroxy-aurone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,5,6-trihydroxy-aurone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,5,6-trihydroxy-aurone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,5,6-trihydroxy-aurone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z)-2-benzylidene-4,5,6-trihydroxy-1-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
4, 5, 6-trihydroxy-aurone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT14R
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13090724
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13090724
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13090724
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z)-2-benzylidene-4,5,6-trihydroxy-1-benzofuran-3-one4, 5, 6-trihydroxy-auroneAC1NT14RSCHEMBL13090724
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009979
Npass
NPC149487
Tcmid
2167241378
Sym Map
SMIT18004
Pub Chem
5322048
Tcmbank
TCMBANKIN032347
Etcm Ingredient
4,5,6-Trihydroxy-aurone
Itcmdb Generated
ITX-INGREDIENT-AF64FE475FEF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H10O5/c16-9-7-10-12(15(19)13(9)17)14(18)11(20-10)6-8-4-2-1-3-5-8/h1-7,16-17,19H/b11-6-
Mol Wt
270.24
Smiles
C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C(=C3O)O)O
Mol Log P
2.419600000000001
Version
v1,v2
In Ch Ikey
DYDUQRQYDQHKJU-WDZFZDKYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.547
Num Hacceptors
5
Isomeric Smiles
C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C(=C3O)O)O
Canonical Smiles
C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C(=C3O)O)O
Herb Alias Names
SCHEMBL13090724
Molecular Weight
270.050
Molecular Weight
270.24 g/mol
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.547