ITCMDBv1
IngredientID 20665

Gossypetin-3-beta-d-(2-o-beta-d-glucopyranosidoglucopyranoside)-8-beta-d-glucopyranoside

C33H40O23

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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: 9Ingredient: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20665
Core Entity Id
26151
Source Entity Count
1
Preferred Name
Gossypetin-3-beta-d-(2-o-beta-d-glucopyranosidoglucopyranoside)-8-beta-d-glucopyranoside
Name En
Pubchem Id
11968523
Smiles Canonical
C1(=O)C(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)O2)=C(c4c([H])c(O[H])c( O[H])c([H])c4[H])Oc(c(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)c(O[H])c([H])c6O[H])c16
Molecular Formula
C33H40O23
Molecular Weight
804.6600
Inchikey
JKKXWHFCHUTGCO-RPZGNCTFSA-N
Inchi
InChI=1S/C33H40O23/c34-5-13-17(40)21(44)24(47)31(51-13)50-7-15-19(42)23(46)26(49)33(53-15)56-30-20(43)16-11(38)4-12(39)28(55-32-25(48)22(45)18(41)14(6-35)52-32)29(16)54-27(30)8-1-2-9(36)10(37)3-8/h1-4,13-15,17-19,21-26,31-42,44-49H,5-7H2/t13-,14-,15-,17-,18-,19-,21+,22+,23+,24-,25-,26-,31-,32+,33+/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
Cas Id
Ob Score
3.0147
Mol Logp
-5.5360
Num H Donors
15
Num H Acceptors
23
Num Rotatable Bonds
10
Drug Likeness
0.0850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gossypetin-3-Beta-D-(2-O-Beta-D-Glucopyranosidoglucopyranoside)-8-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gossypetin-3-beta-D-(2-O-beta-D-glucopyranosidoglucopyranoside)-8-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gossypetin-3-beta-D-(2-O-beta-D-glucopyranosidoglucopyranoside)-8-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gossypetin-3-beta-d-(2-o-beta-d-glucopyranosidoglucopyranoside)-8-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gossypetin-3-beta-d-(2-o-beta-d-glucopyranosidoglucopyranoside)-8-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
MU ZEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Scouring Rush
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

MU ZEICommon Scouring Rush

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028344
Npass
NPC13401
Tcmid
25635
Tcmsp
MOL011952MOL012435
Sym Map
SMIT12782SMIT13187SMIT18919
Pub Chem
11968523
Tcmbank
TCMBANKIN029654
Etcm Ingredient
Gossypetin-3-beta-D-(2-O-beta-D-glucopyranosidoglucopyranoside)-8-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-6AA20A56CB2BITX-INGREDIENT-BCEA12639B9E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H40O23/c34-5-13-17(40)21(44)24(47)31(51-13)50-7-15-19(42)23(46)26(49)33(53-15)56-30-20(43)16-11(38)4-12(39)28(55-32-25(48)22(45)18(41)14(6-35)52-32)29(16)54-27(30)8-1-2-9(36)10(37)3-8/h1-4,13-15,17-19,21-26,31-42,44-49H,5-7H2/t13-,14-,15-,17-,18-,19-,21+,22+,23+,24-,25-,26-,31-,32+,33+/m1/s1
Mol Wt
804.6600000000007
Smiles
C1(=O)C(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)O2)=C(c4c([H])c(O[H])c( O[H])c([H])c4[H])Oc(c(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)c(O[H])c([H])c6O[H])c16
Mol Log P
-5.535999999999989
Version
v1
In Ch Ikey
JKKXWHFCHUTGCO-RPZGNCTFSA-N
Ob Score
3.0146992993.017
Suppress
1
Tcm Name2
MU ZEI
Mol2 Path
/TCM_database/2003_3d_all/3556.mol2
Reference
2
Num Hdonors
15
Tcm Name En
Common Scouring Rush
Drug Likeness
0.085
Num Hacceptors
23
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
Molecule Weight
804.73
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
Molecular Weight
804.200
Molecular Formula
C33H40O23
Molecular Formula
C33H40O23
Molecular Formula
C33H40O23
Num Rotatable Bonds
10
Link Ingredient Id
13187.0
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.085