IngredientID 6654

Isoschaftoside

C26H28O14

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Herb: 12Ingredient: 1Target: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6654
Core Entity Id: 10574
Source Entity Count: 1
Preferred Name: Isoschaftoside
Name En
Pubchem Id: 13644660
Smiles Canonical: C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O
Molecular Formula: C26H28O14
Molecular Weight: 564.4960
Inchikey: OVMFOVNOXASTPA-VYUBKLCTSA-N
Inchi: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
Isomeric Smiles: C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
Cas Id: 73543-87-0
Ob Score: 17.3840
Mol Logp: -1.7543
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 4
Drug Likeness: 0.1690
Polar Surface Area: 247.0000
Molecular Volume: 334.0000
Alogp: -2.0000

Names

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

Name

5,7,4'-Trihydroxy-6-C-arabinoside-8-C-glucoside flavone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5,7,4'-Trihydroxy-6-C-arabinoside-8-C-glucoside flavone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5,7,4'-trihydroxy-6-c-arabinoside-8-c-glucoside flavone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5,7,4'-trihydroxy-6-c-arabinoside-8-c-glucoside flavone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6-arabinosyl-8-galactosylapigenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6-arabinosyl-8-galactosylapigenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6-arabinosyl-8-galactosylapigenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isoschaftoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoschaftoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isoschaftoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoschaftoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

isoschaftoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

光果甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

黄苓

Role

TCM_name

Source

TCMBank

Preferred

Name

GUANG GUO GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

HUANG QIN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Licorice

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 6-alpha-L-arabinopyranosyl-8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 6-alpha-L-arabinopyranosyl-8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 6-alpha-L-arabinopyranosyl-8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

5,7,4'-Trihydroxy-6-C-arabinoside-8-C-glucoside flavone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]chromone

Role

alias

Source

TCMBank

Preferred

Name

52012-29-0

Role

alias

Source

TCMBank

Preferred

Name

52012-29-0

Role

alias

Source

HERB_v2

Preferred

Name

52012-29-0

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin 6-C-alpha-L-arabinopyranoside-8-C-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:75589

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:75589

Role

alias

Source

HERB_v2

Preferred

Name

H27X8715V3

Role

alias

Source

itcmdb_public

Preferred

Name

H27X8715V3

Role

alias

Source

HERB_v2

Preferred

Name

Isoschaftoside

Role

alias

Source

itcmdb_public

Preferred

Name

Isoschaftoside

Role

alias

Source

TCMBank

Preferred

Name

Isoschaftoside

Role

alias

Source

HERB_v2

Preferred

Name

Isoshaftoside

Role

alias

Source

HERB_v2

Preferred

Name

Isoshaftoside

Role

alias

Source

itcmdb_public

Preferred

Name

J376.232G

Role

alias

Source

itcmdb_public

Preferred

Name

J376.232G

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12110243

Role

alias

Source

TCMBank

Preferred

Name

UNII-H27X8715V3

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-H27X8715V3

Role

alias

Source

HERB_v2

Preferred

Name

apigenin 6-C-arabinoside 8-C-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

apigenin 6-C-arabinoside 8-C-glucoside

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

5,7,4'-Trihydroxy-6-C-arabinoside-8-C-glucoside flavone6-arabinosyl-8-galactosylapigenin光果甘草黄苓GUANG GUO GAN CAOHUANG QINLicorice4H-1-Benzopyran-4-one, 6-alpha-L-arabinopyranosyl-8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]chromone52012-29-0Apigenin 6-C-alpha-L-arabinopyranoside-8-C-beta-D-glucopyranosideCHEBI:75589H27X8715V3IsoshaftosideJ376.232GLMPK12110243UNII-H27X8715V3apigenin 6-C-arabinoside 8-C-glucoside

Cross References

Trusted external identifiers retained for this final record.

Cas

52012-29-073543-87-0

Herb

HBIN011223HBIN012229HBIN031221

Npass

NPC109594NPC329536NPC7096

Tcmid

1169432112

Tcmsp

MOL004958MOL007414

Sym Map

SMIT01467SMIT06789

Tcm Id

33437581

Pub Chem

136446603084995

Tcmbank

TCMBANKIN004665TCMBANKIN037352TCMBANKIN037950

Etcm Ingredient

5,7,4'-Trihydroxy-6-C-arabinoside-8-C-glucoside flavoneisoschaftoside

Itcmdb Generated

ITX-INGREDIENT-65A74E6004DFITX-INGREDIENT-ED4445CFE910

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-2

In Ch I

InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

Mol Wt

564.4960000000003

Smiles

C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C([H])C4=O)c4c(O[H])c(O[C@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O5)c2O[H])[C@ ]([H])(O[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

-1.754300000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

OVMFOVNOXASTPA-VYUBKLCTSA-N

Ob Score

17.38401148

Suppress

Tcm Name

光果甘草黄苓

Tcm Name2

GUANG GUO GAN CAOHUANG QIN

Mol2 Path

/TCM_database/2003_3d_all/8546.mol2/TCM_database/2007_3d_all/11697.mol2

Reference

1557, 2431, 55082

Num Hdonors

Tcm Name En

Licorice

Num H Donors

Drug Likeness

0.169

Num Hacceptors

Isomeric Smiles

C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O

Molecule Weight

564.493|564.54

Num H Acceptors

Canonical Smiles

C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O

Herb Alias Names

Isoschaftoside52012-29-0IsoshaftosideUNII-H27X8715V3H27X8715V3CHEBI:755894H-1-Benzopyran-4-one, 6-alpha-L-arabinopyranosyl-8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-oneapigenin 6-C-arabinoside 8-C-glucosideJ376.232G

Molecular Weight

564.150596.140

Molecular Volume

334

Molecular Weight

564.49

Molecule Formula

C26H28O14

Molecular Formula

C26H28O14C26H28O16

Molecular Formula

C26H28O14C26H28O16

Molecular Formula

C26H28O14

Num Rotatable Bonds

Link Ingredient Id

1467.0

Num Rotatable Bonds

Molecular Polar Surface Area

247

Fda Maximum Daily Dose (Fdamdd)

0.0020.003

Quantitative Estimate Of Drug Likeness（Qed）

0.1420.169