Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Ingredient: 1Target: 7Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32595
- Core Entity Id
- 39421
- Source Entity Count
- 1
- Preferred Name
- Sappanone a
- Name En
- Pubchem Id
- 9817274
- Smiles Canonical
- C1C(=CC2=CC(=C(C=C2)O)O)C(=O)C3=C(O1)C=C(C=C3)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- KVYZXXBTJHJISR-BJMVGYQFSA-N
- Inchi
- InChI=1S/C16H12O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-7,17-19H,8H2/b10-5+
- Isomeric Smiles
- C1/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)C3=C(O1)C=C(C=C3)O
- Cas Id
- 112458-02-3
- Ob Score
- Mol Logp
- 2.4621
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sappanone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sappanone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sappanone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sappanone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3E)-3-((3,4-Dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E)-3-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
102067-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
102067-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
104778-14-5
Role
alias
Source
HERB_v2
Preferred
No
Name
104778-14-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((3,4-Dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((3,4-Dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((3,4-dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((3,4-dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
659E9Z3J5X
Role
alias
Source
HERB_v2
Preferred
No
Name
659E9Z3J5X
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxybenzylidene)-7-hydroxy-4-chromanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-3-(3,4-dihydroxybenzylidene)-7-hydroxychroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
112458-02-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-Dihydroxybenzylidene)-7-hydroxychroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxybenzylidene)-7-hydroxy-4 -chromanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
D86175
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201031878
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-10496
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3E)-3-((3,4-Dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one(3E)-3-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one102067-84-5104778-14-53-((3,4-Dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 3-((3,4-dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-659E9Z3J5X3-(3,4-dihydroxybenzylidene)-7-hydroxy-4-chromanone(e)-3-(3,4-dihydroxybenzylidene)-7-hydroxychroman-4-one112458-02-33-(3,4-Dihydroxybenzylidene)-7-hydroxychroman-4-one3-(3,4-dihydroxybenzylidene)-7-hydroxy-4 -chromanone3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-oneD86175DTXSID201031878GLXC-10496
Cross References
Trusted external identifiers retained for this final record.
Cas
112458-02-3104778-14-5
Herb
HBIN043132HBIN007115
Npass
NPC95864
Tcm Id
12338494
Pub Chem
981727485044918
Tcmbank
TCMBANKIN028448TCMBANKIN017627
Etcm Ingredient
sappanone A
Itcmdb Generated
ITX-INGREDIENT-F07B2B2FE624
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-7,17-19H,8H2/b10-5+
Mol Wt
284.2669999999999
Cas Id
112458-02-3
Smiles
C1C(=CC2=CC(=C(C=C2)O)O)C(=O)C3=C(O1)C=C(C=C3)O
Mol Log P
2.462100000000002
In Ch Ikey
KVYZXXBTJHJISR-BJMVGYQFSA-N
Num Hdonors
3
Drug Likeness
0.553
Num Hacceptors
5
Isomeric Smiles
C1/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)C3=C(O1)C=C(C=C3)O
Canonical Smiles
C1C(=CC2=CC(=C(C=C2)O)O)C(=O)C3=C(O1)C=C(C=C3)O
Herb Alias Names
102067-84-5104778-14-5(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one(3E)-3-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one659E9Z3J5X3-((3,4-Dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 3-((3,4-dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-(3E)-3-((3,4-dihydroxyphenyl)methylidene)-7-hydroxychromen-4-one(3E)-3-((3,4-Dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
Molecular Weight
284.070
Molecular Weight
284.26
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.088
Quantitative Estimate Of Drug Likeness（Qed）
0.629