IngredientID 23595

Sophoraflavonoloside

C27H30O16

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23595
Core Entity Id: 29412
Source Entity Count: 1
Preferred Name: Sophoraflavonoloside
Name En
Pubchem Id: 21722032
Smiles Canonical: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Formula: C27H30O16
Molecular Weight: 608.5490
Inchikey: DDCXRGLXWQTCFL-ZREHCGJISA-N
Inchi: InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
Isomeric Smiles: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Cas Id: 76501-44-5
Ob Score: 5.2980
Mol Logp: -1.0897
Num H Donors: 10
Num H Acceptors: 15
Num Rotatable Bonds: 7
Drug Likeness: 0.1330
Polar Surface Area: 245.0000
Molecular Volume: 360.0000
Alogp: -1.0000

Names

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

Name

Sophoraflavonoloside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Kaempferol 3-diglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol 3-diglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferol-3-O-Beta-D-Rutinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kaempferol-3-o-beta-d-rutinoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol-3-o-beta-d-rutinoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferol-3-sophoroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferol-3-sophoroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sophoraflavonoloside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sophoraflavonoloside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sophoraflavonoloside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sophoraflavonoloside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sophoraflavonoloside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

kaempferol 3-diglucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

kaempferol-3-O-beta-D-rutinoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

kaempferol-3-o-beta-d-rutinoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

黄花夹竹桃; 槐角; 藏红花

Role

TCM_name

Source

TCMBank

Preferred

Name

Bupleurum chinense

Role

TCM_name2

Source

TCMBank

Preferred

Name

HUANG HUA JIA ZHU TAO; HUAI JIAO; ZANG HONG HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Radix Bupleuri

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Yellow Oleander; Japanese Pagodatree Fruit; Saffron Crocus Stigma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

18467-06-6

Role

alias

Source

itcmdb_public

Preferred

Name

18467-06-6

Role

alias

Source

HERB_v2

Preferred

Name

19895-95-5

Role

alias

Source

HERB_v2

Preferred

Name

19895-95-5

Role

alias

Source

itcmdb_public

Preferred

Name

19895-95-5

Role

alias

Source

TCMBank

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]oxy-oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

TCMBank

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-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

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-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

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)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

30373-88-7

Role

alias

Source

TCMBank

Preferred

Name

4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 3-((2-O-beta-D-glucopyranosyl-beta-diglucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

7-rutinosyl-3-methoxy-kaempferol

Role

alias

Source

itcmdb_public

Preferred

Name

7-rutinosyl-3-methoxy-kaempferol

Role

alias

Source

HERB_v2

Preferred

Name

C12634

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:31743

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:31743

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:68350

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:68350

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1689264

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1689264

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601104594

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID601104594

Role

alias

Source

HERB_v2

Preferred

Name

FS-10560

Role

alias

Source

itcmdb_public

Preferred

Name

FS-10560

Role

alias

Source

HERB_v2

Preferred

Name

Flavone, 3,4',5,7-tetrahydroxy-, 3-(2-O-beta-D-glucopyranosyl-beta-glucopyranoside)

Role

alias

Source

TCMBank

Preferred

Name

K3S

Role

alias

Source

TCMBank

Preferred

Name

Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

Kaempferol 3-O-beta-D-sophoroside

Role

alias

Source

TCMBank

Preferred

Name

Kaempferol 3-O-beta-D-sophoroside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3-O-beta-D-sophoroside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol 3-O-beta-sophoroside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol 3-O-beta-sophoroside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3-O-sophoroside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3-O-sophoroside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-3-O-sophoroside

Role

alias

Source

TCMBank

Preferred

Name

Kaempferol-3-o-sophroside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-3-o-sophroside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol-3-sophoroside

Role

alias

Source

TCMBank

Preferred

Name

Kaempferol-3-sophoroside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol-3-sophoroside

Role

alias

Source

itcmdb_public

Preferred

Name

Q27136848

Role

alias

Source

itcmdb_public

Preferred

Name

Q27136848

Role

alias

Source

HERB_v2

Preferred

Name

Sophoraflavonoloside

Role

alias

Source

itcmdb_public

Preferred

Name

Sophoraflavonoloside

Role

alias

Source

HERB_v2

Preferred

Name

sophoraflavonoloside

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Kaempferol 3-diglucosideKaempferol-3-O-Beta-D-RutinosideKaempferol-3-sophoroside柴胡黄花夹竹桃; 槐角; 藏红花Bupleurum chinenseHUANG HUA JIA ZHU TAO; HUAI JIAO; ZANG HONG HUARadix BupleuriYellow Oleander; Japanese Pagodatree Fruit; Saffron Crocus Stigma18467-06-619895-95-53-[(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]oxy-oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone30373-88-74',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside4H-1-Benzopyran-4-one, 3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, 3-((2-O-beta-D-glucopyranosyl-beta-diglucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-5-Hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside7-rutinosyl-3-methoxy-kaempferolC12634CHEBI:31743CHEBI:68350CHEMBL1689264DTXSID601104594FS-10560Flavone, 3,4',5,7-tetrahydroxy-, 3-(2-O-beta-D-glucopyranosyl-beta-glucopyranoside)K3SKaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosideKaempferol 3-O-beta-D-sophorosideKaempferol 3-O-beta-sophorosideKaempferol 3-O-sophorosideKaempferol-3-O-sophorosideKaempferol-3-o-sophrosideQ271368481.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

19895-95-576501-44-5

Herb

HBIN031782HBIN031902HBIN031936HBIN044369

Npass

NPC135846NPC206422NPC304769

Tcmid

20072217622176336365

Tcmsp

MOL002761MOL002762

Sym Map

SMIT01221SMIT04950

Tcm Id

23064247023238890

Pub Chem

21722032528215553324084

Tcmbank

TCMBANKIN006425TCMBANKIN048398TCMBANKIN054717TCMBANKIN058216

Etcm Ingredient

Sophoraflavonolosidekaempferol-3-o-beta-d-rutinoside

Itcmdb Generated

ITX-INGREDIENT-3479CF8C88C6ITX-INGREDIENT-4AFC549F7C87ITX-INGREDIENT-DB033A63CE48ITX-INGREDIENT-F3977DBADDB9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(43-16)41-13-7-14(30)17-15(8-13)42-25(26(38-2)20(17)33)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1

Mol Wt

608.5490000000007610.5210000000004

Cas Id

76501-44-5

Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)Oc1([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@ @]3([H])O[H])C5=O)c5c(O[H])c([H])c1O[H]c12c(C(=O)C(O[C@@]3([H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)=C(c5c([H])c([H]) c(O[H])c([H])c5[H])O1)c(O[H])c([H])c(O[H])c2[H]

37 Flag

C Count

Mol Log P

-1.0897-2.420300000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

DDCXRGLXWQTCFL-ZREHCGJISA-NLKZDFKLGDGSGEO-UJECXLDQSA-N

Ob Score

5.2985.2982325.298232355.5136475355.514

Suppress

Tcm Name

柴胡黄花夹竹桃; 槐角; 藏红花

Tcm Name2

Bupleurum chinenseHUANG HUA JIA ZHU TAO; HUAI JIAO; ZANG HONG HUA

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/kaempferol-3-O-beta-D-rutinoside.mol2/TCM_database/2003_3d_all/7814.mol2

Reference

6, 660, 4187

Num Hdonors

108

Tcm Name En

Radix BupleuriYellow Oleander; Japanese Pagodatree Fruit; Saffron Crocus Stigma

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Num H Donors

Drug Likeness

0.1330.159

Num Hacceptors

1516

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

Molecule Weight

610.57

Num H Acceptors

Canonical Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

Herb Alias Names

SophoraflavonolosideKaempferol 3-O-sophoroside19895-95-5Kaempferol-3-O-sophorosideKaempferol-3-sophorosideKaempferol-3-o-sophrosideKaempferol 3-O-beta-sophoroside3-[(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-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneCHEBI:31743Kaempferol 3-O-beta-D-sophoroside

Molecular Weight

608.170610.150

Molecular Volume

360

Molecular Weight

595610.5 g/mol610.52

Molecule Formula

C27H30O16

Molecular Formula

C27H30O16C28H32O15

Molecular Formula

C27H30O15C27H30O16

Molecular Formula

C27H30O16C28H32O15

Num Rotatable Bonds

Molecular Polar Surface Area

245

Fda Maximum Daily Dose (Fdamdd)

0.0010.006

Quantitative Estimate Of Drug Likeness（Qed）

0.1330.159