IngredientID 25561

Malvin

C29H35ClO17

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25561
Core Entity Id: 31607
Source Entity Count: 1
Preferred Name: Malvin
Name En
Pubchem Id: 3830888
Smiles Canonical: COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula: C29H35ClO17
Molecular Weight: 655.5820
Inchikey: CILLXFBAACIQNS-BTXJZROQSA-O
Inchi: InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)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)O)O)O
Cas Id: 16727-30-3
Ob Score: 13.8886
Mol Logp: -1.8333
Num H Donors: 10
Num H Acceptors: 16
Num Rotatable Bonds: 9
Drug Likeness: 0.0940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Malvidin-3,5-Diglucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Malvidin-3,5-Diglucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Malvidin-3,5-diglucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Malvidin-3,5-diglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Malvidin-3,5-diglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Malvidin-3,5-diglucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Malvin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Malvin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

malvin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

欧锦葵;千屈菜

Role

TCM_name

Source

TCMBank

Preferred

Name

OU JIN KUI;QIAN QU CAI;Vitis sp

Role

TCM_name2

Source

TCMBank

Preferred

Name

Vitis sp. (Vitaceae)

Role

TCM_name2

Source

TCMBank

Preferred

Name

High MaIIow ;Spiked Loosestrife

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

16727-30-3

Role

alias

Source

itcmdb_public

Preferred

Name

16727-30-3

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride

Role

alias

Source

itcmdb_public

Preferred

Name

C08718

Role

alias

Source

itcmdb_public

Preferred

Name

C08718

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75030

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75030

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 240-785-9

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 240-785-9

Role

alias

Source

itcmdb_public

Preferred

Name

I9I120531L

Role

alias

Source

HERB_v2

Preferred

Name

I9I120531L

Role

alias

Source

itcmdb_public

Preferred

Name

MALVIDIN 3,5-DI-O-GLUCOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

MALVIDIN 3,5-DI-O-GLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

MALVIDIN 3,5-DIGLUCOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

MALVIDIN 3,5-DIGLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

MALVIDIN DIGLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

MALVIDIN DIGLUCOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

MALVIN

Role

alias

Source

itcmdb_public

Preferred

Name

MALVIN

Role

alias

Source

HERB_v2

Preferred

Name

Malvidin 3,5-diglucoside (chloride)

Role

alias

Source

itcmdb_public

Preferred

Name

Malvidin 3,5-diglucoside (chloride)

Role

alias

Source

HERB_v2

Preferred

Name

Malvidin-3,5-O-diglucoside chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Malvidin-3,5-O-diglucoside chloride

Role

alias

Source

HERB_v2

Preferred

Name

Malvin chloride

Role

alias

Source

HERB_v2

Preferred

Name

Malvin(chloride)

Role

alias

Source

itcmdb_public

Preferred

Name

Malvoside

Role

alias

Source

HERB_v2

Preferred

Name

Malvoside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-I9I120531L

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-I9I120531L

Role

alias

Source

HERB_v2

Preferred

Name

malvidin-3,5-diglucoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Malvidin-3,5-Diglucoside欧锦葵;千屈菜OU JIN KUI;QIAN QU CAI;Vitis spVitis sp. (Vitaceae)High MaIIow ;Spiked Loosestrife(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol16727-30-33,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chlorideC08718CHEBI:75030EINECS 240-785-9I9I120531LMALVIDIN 3,5-DI-O-GLUCOSIDEMALVIDIN 3,5-DIGLUCOSIDEMALVIDIN DIGLUCOSIDEMalvidin 3,5-diglucoside (chloride)Malvidin-3,5-O-diglucoside chlorideMalvin chlorideMalvin(chloride)MalvosideUNII-I9I120531L

Cross References

Trusted external identifiers retained for this final record.

Cas

16727-30-3

Herb

HBIN034360HBIN034369

Npass

NPC222236

Tcmid

1345331491

Tcmsp

MOL006763

Sym Map

SMIT08331

Pub Chem

38308884417655319251

Tcmbank

TCMBANKIN016517TCMBANKIN023519TCMBANKIN054889TCMBANKIN056450

Etcm Ingredient

Malvidin-3,5-diglucoside

Itcmdb Generated

ITX-INGREDIENT-A181C2AC6C26ITX-INGREDIENT-E7EE72DEA771ITX-INGREDIENT-F15FBFA56742

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1

Mol Wt

655.5820000000004691.0350000000004

Cas Id

16727-30-3

Smiles

COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OCOC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O.[Cl-][C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c(O[H])c([H])c(O=C(c3c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c3[H])C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@@]4([H])O[H])=C5[H])c25)[C@]([H])(O[H])[C@@]1([H])O[H][C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c(O[H])c([H])c(O=C(c3c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c3[H])C(O[C@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[ C@]([H])(C([H])([H])O[H])O4)=C5[H])c25)[C@]([H])(O[H])[C@@]1([H])O[H].Cl

Mol Log P

-1.833299999999999-4.829299999999991

Version

v1,v2

In Ch Ikey

CILLXFBAACIQNS-BTXJZROQSA-ORHKJIVJBQJXLBY-FTIBDFQESA-N

Ob Score

13.8886489213.88864913.889

Suppress

Tcm Name

欧锦葵;千屈菜葡萄

Tcm Name2

OU JIN KUI;QIAN QU CAI;Vitis spVitis sp. (Vitaceae)

Mol2 Path

/TCM_database/2003_3d_all/5171.mol2/TCM_database/2003_3d_all/5172.mol2

Reference

6, 658, 12396658

Num Hdonors

Tcm Name En

High MaIIow ;Spiked Loosestrife

Drug Likeness

0.0940.114

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)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)O)O)OCOC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)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)O)O)O.[Cl-]

Molecule Weight

655.64

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OCOC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O.[Cl-]

Herb Alias Names

MALVINMalvosideCHEBI:75030C08718(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolMALVIDIN DIGLUCOSIDEUNII-I9I120531LEINECS 240-785-9MALVIDIN 3,5-DI-O-GLUCOSIDE

Molecular Weight

655.190

Molecular Weight

655.6 g/mol691 g/mol

Molecular Formula

C29H35O17+

Molecular Formula

C29H35ClO17C29H35O17C29H35O17+C29H36ClO17

Molecular Formula

C29H35ClO17C29H35O17+

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.012

Quantitative Estimate Of Drug Likeness（Qed）

0.114