ITCMDBv1
IngredientID 20416

Gluco-obtusifolin

C22H22O10

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Target: 9Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20416
Core Entity Id
25873
Source Entity Count
1
Preferred Name
Gluco-obtusifolin
Name En
Pubchem Id
442761
Smiles Canonical
CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O
Molecular Formula
C22H22O10
Molecular Weight
446.4080
Inchikey
JMDQOFZFOJHOMU-UJPYTVAASA-N
Inchi
InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1
Isomeric Smiles
CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O
Cas Id
120163-18-0
Ob Score
26.7110
Mol Logp
-0.3367
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3580
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Gluco-Obtusifolin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gluco-Obtusifolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gluco-obtusifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gluco-obtusifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gluco-obtusifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusifolin 2-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Obtusifolin 2-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Obtusifolin 2-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusifolin 2-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gluco-obtusifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
120163-18-0
Role
alias
Source
HERB_v2
Preferred
No
Name
120163-18-0
Role
alias
Source
TCMBank
Preferred
No
Name
120163-18-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(beta-D-Glucopyranosyloxy)-8-hydroxy-1-methoxy-3-methyl-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-1-methoxy-3-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DD5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DD5
Role
alias
Source
HERB_v2
Preferred
No
Name
C10381
Role
alias
Source
TCMBank
Preferred
No
Name
C10381
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10381
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7716
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7716
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517625
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517625
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331940
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331940
Role
alias
Source
itcmdb_public
Preferred
No
Name
Obtusifolin 2-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Obtusifolin 2-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Obtusifolin-2-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Obtusifolin-2-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
gluco-obtusifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
gluco-obtusifolin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Obtusifolin 2-Glucoside120163-18-02-(beta-D-Glucopyranosyloxy)-8-hydroxy-1-methoxy-3-methyl-9,10-anthraquinone8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-anthracene-9,10-dione8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-anthraquinone8-hydroxy-1-methoxy-3-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]anthracene-9,10-dioneAC1L9DD5C10381CHEBI:7716CHEMBL517625DTXSID80331940Obtusifolin-2-O-glucoside

Cross References

Trusted external identifiers retained for this final record.

Cas
120163-18-0
Herb
HBIN028032HBIN037671
Npass
NPC199357
Tcmid
256788695
Tcmsp
MOL006481MOL006485
Sym Map
SMIT08091SMIT08094SMIT15629SMIT18929
Pub Chem
4427614484070
Tcmbank
TCMBANKIN019035TCMBANKIN024949
Etcm Ingredient
Gluco-obtusifolin
Itcmdb Generated
ITX-INGREDIENT-F04D22CF17D1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1
Mol Wt
446.4080000000002
Cas Id
120163-18-0
Smiles
CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O
Mol Log P
-0.3366800000000009
Version
v1,v2
In Ch Ikey
JMDQOFZFOJHOMU-UJPYTVAASA-N
Ob Score
26.7109909426.71099126.71142.41442.414075
Suppress
0
Num Hdonors
5
Drug Likeness
0.358
Num Hacceptors
10
Isomeric Smiles
CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O
Molecule Weight
446.44
Canonical Smiles
CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O
Herb Alias Names
Obtusifolin 2-glucoside120163-18-0CHEBI:7716CHEMBL517625Obtusifolin-2-O-glucoside8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dioneC10381AC1L9DD5DTXSID80331940
Molecular Weight
446.120
Molecular Weight
446.4
Molecular Formula
C22H22O10
Molecular Formula
C22H22O10
Molecular Formula
C22H22O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.049
Quantitative Estimate Of Drug Likeness（Qed）
0.358