IngredientID 23589

Kaempferol-3-o-sophoroside-7-o-beta-glucopyra-noside

C33H40O21

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23589
Core Entity Id: 29406
Source Entity Count: 1
Preferred Name: Kaempferol-3-o-sophoroside-7-o-beta-glucopyra-noside
Name En
Pubchem Id: 12960460
Smiles Canonical: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
Molecular Formula: C33H40O21
Molecular Weight: 772.6620
Inchikey: MBFNAZBJKVFNKZ-JGPRCQAHSA-N
Inchi: InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,30-,31-,32+,33+/m1/s1
Isomeric Smiles: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -4.9472
Num H Donors: 13
Num H Acceptors: 21
Num Rotatable Bonds: 10
Drug Likeness: 0.0920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Kaempferol-3-o-sophoroside-7-o-beta-glucopyra-noside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol-3-o-sophoroside-7-o-beta-glucopyra-noside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Role

alias

Source

HERB_v2

Preferred

Name

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

55136-76-0

Role

alias

Source

itcmdb_public

Preferred

Name

55136-76-0

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401341603

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401341603

Role

alias

Source

HERB_v2

Preferred

Name

GLXC-19144

Role

alias

Source

HERB_v2

Preferred

Name

GLXC-19144

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N5117

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N5117

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3-sophoroside-7-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3-sophoroside-7-glucoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

3-((2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one55136-76-0DTXSID401341603GLXC-19144HY-N5117Kaempferol 3-sophoroside-7-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN031928

Tcmid

12091

Pub Chem

12960460

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,30-,31-,32+,33+/m1/s1

Mol Wt

772.6620000000006

Mol Log P

-4.947199999999991

In Ch Ikey

MBFNAZBJKVFNKZ-JGPRCQAHSA-N

Num Hdonors

Drug Likeness

0.092

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

Canonical Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

Herb Alias Names

Kaempferol 3-sophoroside-7-glucoside55136-76-03-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneKaempferol-3-sophoroside-7-glucoside3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one3-((2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneDTXSID401341603GLXC-19144HY-N5117

Molecular Formula

C33H40O21

Num Rotatable Bonds