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
- 34219
- Core Entity Id
- 41231
- Source Entity Count
- 1
- Preferred Name
- Sulfuretin glucoside
- Name En
- Pubchem Id
- 10071442
- Smiles Canonical
- C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C21H20O10
- Molecular Weight
- 432.3810
- Inchikey
- MEHCTOVFPFJFEW-LTEMJKMTSA-N
- Inchi
- InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/b15-6-/t16-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1073
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sulfuretin glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sulfuretin glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sulfuretin glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sulfuretin glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzouran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzouran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191902
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191902
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL491695
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL491695
Role
alias
Source
itcmdb_public
Preferred
No
Name
sulfurein
Role
alias
Source
itcmdb_public
Preferred
No
Name
sulfurein
Role
alias
Source
HERB_v2
Preferred
No
Name
sulfuretin 6-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
sulfuretin 6-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzouran-3-oneCHEBI:191902CHEMBL491695sulfureinsulfuretin 6-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045140
Npass
NPC48640
Tcmid
20466
Pub Chem
10071442
Tcmbank
TCMBANKIN031493
Etcm Ingredient
Sulfuretin glucoside
Itcmdb Generated
ITX-INGREDIENT-D904B9178C8A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/b15-6-/t16-,18-,19+,20-,21-/m1/s1
Mol Wt
432.3810000000001
Smiles
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O
Mol Log P
-0.1072999999999993
In Ch Ikey
MEHCTOVFPFJFEW-LTEMJKMTSA-N
Num Hdonors
6
Drug Likeness
0.283
Num Hacceptors
10
Isomeric Smiles
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
sulfureinsulfuretin 6-glucosideCHEMBL491695CHEBI:191902(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzouran-3-one
Molecular Weight
432.110
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.571
Quantitative Estimate Of Drug Likeness（Qed）
0.283