Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24416
- Core Entity Id
- 30327
- Source Entity Count
- 1
- Preferred Name
- Leptosin
- Name En
- Pubchem Id
- 42607750
- Smiles Canonical
- COC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C22H22O11
- Molecular Weight
- 462.4070
- Inchikey
- NXOKVARAWXQHGX-JPNDPKSOSA-N
- Inchi
- InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7-/t15-,17-,18+,19-,22-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0987
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leptosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leptosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leptosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leptosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-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]-7-methoxy-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]-7-methoxy-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]-7-methoxy-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
3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-7-methoxy-, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-7-methoxy-, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
486-23-7
Role
alias
Source
HERB_v2
Preferred
No
Name
486-23-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191619
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191619
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3797767
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3797767
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-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]-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzouran-3-one3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-7-methoxy-, (Z)-486-23-7CHEBI:191619CHEMBL3797767
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032949
Npass
NPC106314
Tcmid
12672
Pub Chem
426077506446647
Tcmbank
TCMBANKIN004327
Etcm Ingredient
Leptosin
Itcmdb Generated
ITX-INGREDIENT-77938CDE8C81
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7-/t15-,17-,18+,19-,22-/m1/s1
Mol Wt
462.4070000000002
Smiles
COC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=O)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-0.09870000000000051
In Ch Ikey
NXOKVARAWXQHGX-JPNDPKSOSA-N
Num Hdonors
6
Drug Likeness
0.258
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
COC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one486-23-73(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-7-methoxy-, (Z)-(2Z)-2-((3,4-dihydroxyphenyl)methylidene)-7-methoxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-oneCHEMBL3797767CHEBI:191619(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzouran-3-one
Molecular Weight
462.120
Molecular Weight
462.4 g/mol
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.842
Quantitative Estimate Of Drug Likeness（Qed）
0.258