IngredientID 26808

Multinoside a

C27H30O16

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26808
Core Entity Id: 32989
Source Entity Count: 1
Preferred Name: Multinoside a
Name En
Pubchem Id: 5319943
Smiles Canonical: c1(O[H])c(O[H])c([H])c(C2=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(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])[C@@]([H])(O[H])[C@@]3([H])O[H])C(=O)c5 c(c([H])c(O[H])c([H])c5O[H])O2)c([H])c1[H]
Molecular Formula: C27H30O16
Molecular Weight: 610.5210
Inchikey: CAENGMLSMONNBU-QLYOBGCHSA-N
Inchi: InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score: 3.2258
Mol Logp: -1.6871
Num H Donors: 10
Num H Acceptors: 16
Num Rotatable Bonds: 6
Drug Likeness: 0.1400
Polar Surface Area: 266.0000
Molecular Volume: 367.0000
Alogp: -1.0000

Names

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

Name

Multinoside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Multinoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Multinoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Multinoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

multinoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

郁李仁

Role

TCM_name

Source

TCMBank

Preferred

Name

Prunus japonica

Role

TCM_name2

Source

TCMBank

Preferred

Name

Prunus japonica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

3-[[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

59262-54-3

Role

alias

Source

itcmdb_public

Preferred

Name

59262-54-3

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040734685

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040734685

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81186

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81186

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801317505

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801317505

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-(4-glucosylrhamnoside)

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-(4-glucosylrhamnoside)

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-glucosyl-(1->4)-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-glucosyl-(1->4)-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 5-Glc-Rha

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 5-Glc-Rha

Role

alias

Source

HERB_v2

Preferred

Name

multinoside a

Role

alias

Source

TCMBank

Preferred

Name

3.泻下药(13-13)

Role

level1_name

Source

TCMBank

Preferred

Name

purgative medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.润下药(2-2)

Role

level2_name

Source

TCMBank

Preferred

Name

laxative medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

quercetin-rha-glu

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

青蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

Artemisia annua

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

5.清虚热药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

deficiency heatclearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

欧李仁;郁李仁;长梗郁李仁

Role

TCM_name

Source

TCMBank

Preferred

Name

OU LI REN;YU LI REN;CHANG GENG YU LI REN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Dwarf Cherry Seed;Dwarf FIowering Cherry Seed;Longpedicel Chinese Buscherry Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

郁李仁Prunus japonica3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone3-[[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone4H-1-Benzopyran-4-one, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-59262-54-3AKOS040734685CHEBI:81186DTXSID801317505Quercetin 3-(4-glucosylrhamnoside)Quercetin 3-glucosyl-(1->4)-rhamnosideQuercetin 5-Glc-Rha3.泻下药(13-13)purgative medicinal2.润下药(2-2)laxative medicinalquercetin-rha-glu青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal欧李仁;郁李仁;长梗郁李仁OU LI REN;YU LI REN;CHANG GENG YU LI RENChinese Dwarf Cherry Seed;Dwarf FIowering Cherry Seed;Longpedicel Chinese Buscherry Seed

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035939

Npass

NPC105396

Tcmid

15064

Tcmsp

MOL005696

Sym Map

SMIT07420SMIT16785

Tcm Id

2503

Pub Chem

5319943

Tcmbank

TCMBANKIN046933TCMBANKIN001233TCMBANKIN054143

Etcm Ingredient

Multinoside Aquercetin-rha-glu

Itcmdb Generated

ITX-INGREDIENT-1587AF85F467ITX-INGREDIENT-E7F301044403ITX-INGREDIENT-F2B12E9E6720ITX-INGREDIENT-40A2F0AE2791

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-1

In Ch I

InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1

Mol Wt

610.5210000000003

Smiles

c1(O[H])c(O[H])c([H])c(C2=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(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])[C@@]([H])(O[H])[C@@]3([H])O[H])C(=O)c5 c(c([H])c(O[H])c([H])c5O[H])O2)c([H])c1[H]

37 Flag

C Count

Mol Log P

-1.6871

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

CAENGMLSMONNBU-QLYOBGCHSA-N

Ob Score

3.2258193.2258190333.226

Suppress

Tcm Name

郁李仁

Tcm Name2

Prunus japonica

Mol2 Path

/TCM_database/3.泻下药(13-13)/2.润下药(2-2)/郁李仁/Prunus japonica/Structure/multinoside A.mol2

Reference

1444

Num Hdonors

Tcm Name En

Prunus japonica

Level1 Name

3.泻下药(13-13)

Level2 Name

2.润下药(2-2)

Num H Donors

Drug Likeness

0.14

Num Hacceptors

Level1 Name En

purgative medicinal

Level2 Name En

laxative medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Molecule Weight

610.57

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

59262-54-34H-1-Benzopyran-4-one, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-Quercetin 3-glucosyl-(1->4)-rhamnosideQuercetin 5-Glc-RhaCHEBI:81186DTXSID801317505Quercetin 3-(4-glucosylrhamnoside)AKOS0407346853-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Molecular Weight

610.150

Molecular Volume

367

Molecular Weight

611

Molecular Formula

C27H30O16

Molecular Formula

C27H30O16

Molecular Formula

C27H30O16

Num Rotatable Bonds

Link Ingredient Id

7420.0

Num Rotatable Bonds

Molecular Polar Surface Area

266

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.140