IngredientID 16561

Delphinidin-3-diglucoside

C27H31O17+

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16561
Core Entity Id: 21576
Source Entity Count: 1
Preferred Name: Delphinidin-3-diglucoside
Name En
Pubchem Id: 5316496
Smiles Canonical: C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
Molecular Formula: C27H31O17+
Molecular Weight: 627.5280
Inchikey: WIIMVXRNTVGXEQ-LCENJUANSA-O
Inchi: InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
Isomeric Smiles: C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.0882
Num H Donors: 12
Num H Acceptors: 16
Num Rotatable Bonds: 7
Drug Likeness: 0.0990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Delphinidin-3-diglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Delphinidin-3-diglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Delphinidin-3-diglucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

delphinidin-3-diglucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

3,3',4',5,5',7-Hexahydroxyflavylium(1+)

Role

alias

Source

HERB_v2

Preferred

Name

3,3',4',5,5',7-Hexahydroxyflavylium(1+)

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-[Glucosyl-(1->?)-glucoside]

Role

alias

Source

HERB_v2

Preferred

Name

3-O-[Glucosyl-(1->?)-glucoside]

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-1$l^(4)-chromen-1-ylium

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001341532

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001341532

Role

alias

Source

HERB_v2

Preferred

Name

Delphinidin 3-O-glucosyl-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Delphinidin 3-O-glucosyl-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Delphinidin 3-glucosylglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Delphinidin 3-glucosylglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

水葫芦

Role

TCM_name

Source

TCMBank

Preferred

Name

SHUI HU LU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Waterhyacinth

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol3,3',4',5,5',7-Hexahydroxyflavylium(1+)3-O-[Glucosyl-(1->?)-glucoside]5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-1$l^(4)-chromen-1-ylium5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1$l^{4}-chromen-1-yliumDTXSID001341532Delphinidin 3-O-glucosyl-glucosideDelphinidin 3-glucosylglucoside水葫芦SHUI HU LUCommon Waterhyacinth

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023138

Npass

NPC158069

Tcmid

5019

Pub Chem

5316496

Tcmbank

TCMBANKIN002857TCMBANKIN052793

Etcm Ingredient

Delphinidin-3-diglucoside

Itcmdb Generated

ITX-INGREDIENT-0CDB3165E846

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

Mol Wt

627.5280000000006

Smiles

C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O

Mol Log P

-2.088199999999999

In Ch Ikey

WIIMVXRNTVGXEQ-LCENJUANSA-O

Tcm Name

水葫芦

Tcm Name2

SHUI HU LU

Mol2 Path

/TCM_database/2003_3d_all/2110.mol2

Reference

Num Hdonors

Tcm Name En

Common Waterhyacinth

Drug Likeness

0.099

Num Hacceptors

Isomeric Smiles

C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O

Canonical Smiles

C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O

Herb Alias Names

Delphinidin 3-glucosylglucoside3-O-[Glucosyl-(1->?)-glucoside]3,3',4',5,5',7-Hexahydroxyflavylium(1+)3-O-(Glucosyl-(1->?)-glucoside)(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium(2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-1$l^(4)-chromen-1-yliumDTXSID001341532Delphinidin 3-O-glucosyl-glucoside

Molecular Weight

627.160

Molecular Weight

627.5 g/mol

Molecular Formula

C27H31O17+

Molecular Formula

C27H31O17+

Molecular Formula

C27H31O17+

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.099