ITCMDBv1
IngredientID 31331

Quercetin-3-o-alpha-arabinopyranosyl(1'''→6'')-beta-glucopyranoside

C32H38O21

Back to Browse

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
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31331
Core Entity Id
38010
Source Entity Count
1
Preferred Name
Quercetin-3-o-alpha-arabinopyranosyl(1'''→6'')-beta-glucopyranoside
Name En
Pubchem Id
101362013
Smiles Canonical
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
Molecular Formula
C32H38O21
Molecular Weight
758.6350
Inchikey
NQKIQFGPJWPYHL-NMPXUDJTSA-N
Inchi
InChI=1S/C32H38O21/c33-6-16-20(39)23(42)26(45)31(51-16)49-10-4-13(36)18-15(5-10)50-28(9-1-2-11(34)12(35)3-9)29(22(18)41)53-32-27(46)24(43)21(40)17(52-32)8-48-30-25(44)19(38)14(37)7-47-30/h1-5,14,16-17,19-21,23-27,30-40,42-46H,6-8H2/t14-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,30-,31+,32-/m0/s1
Isomeric Smiles
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-4.6025
Num H Donors
13
Num H Acceptors
21
Num Rotatable Bonds
9
Drug Likeness
0.0910
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Quercetin-3-o-alpha-arabinopyranosyl(1'''→6'')-beta-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-o-alpha-arabinopyranosyl(1'''→6'')-beta-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
813466-12-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
813466-12-5
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10614
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10614
Role
alias
Source
HERB_v2
Preferred
No
Name
Peltatoside 7-O-beta-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Peltatoside 7-O-beta-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

813466-12-5FS-10614Peltatoside 7-O-beta-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041578
Tcmid
18312
Sym Map
SMIT17395
Pub Chem
101362013

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H38O21/c33-6-16-20(39)23(42)26(45)31(51-16)49-10-4-13(36)18-15(5-10)50-28(9-1-2-11(34)12(35)3-9)29(22(18)41)53-32-27(46)24(43)21(40)17(52-32)8-48-30-25(44)19(38)14(37)7-47-30/h1-5,14,16-17,19-21,23-27,30-40,42-46H,6-8H2/t14-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,30-,31+,32-/m0/s1
Mol Wt
758.6350000000008
Mol Log P
-4.602499999999996
In Ch Ikey
NQKIQFGPJWPYHL-NMPXUDJTSA-N
Num Hdonors
13
Drug Likeness
0.091
Num Hacceptors
21
Isomeric Smiles
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
Canonical Smiles
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
Herb Alias Names
Peltatoside 7-O-beta-glucopyranoside813466-12-5FS-10614
Molecular Formula
C32H38O21
Num Rotatable Bonds
9