IngredientID 22415

Isobetanin

C24H26N2O13

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22415
Core Entity Id: 28099
Source Entity Count: 1
Preferred Name: Isobetanin
Name En
Pubchem Id: 57505033
Smiles Canonical: [C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c3c(N(=C([H])\C([H])=C(/C([H])=C(C(O[H])=O)N([H])[C@@]4([H])C(O[H])=O)\C4([H])[H])[C@]([H])(C(=O)O)C3([H])[H])c([H])c2O[H])[C@]([H])(O[H ])[C@@]1([H])O[H]
Molecular Formula: C24H26N2O13
Molecular Weight: 550.4730
Inchikey: CTMLKIKAUFEMLE-DLTLVQJYSA-N
Inchi: InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14+,17-,18-,19+,20-,24-/m1/s1
Isomeric Smiles: C1[C@@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O
Cas Id
Ob Score: 19.0580
Mol Logp: -1.7908
Num H Donors: 8
Num H Acceptors: 12
Num Rotatable Bonds: 8
Drug Likeness: 0.1780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isobetanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isobetanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isobetanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isobetanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isobetanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

毛马齿苋;食用日中花;马齿苋;仙人掌;大花马齿苋;绿仙人掌

Role

TCM_name

Source

TCMBank

Preferred

Name

MAO MA CHI XIAN;SHI YONG RI ZHONG HUA;MA CHI XIAN;XIAN REN ZHANG;DA HUA MA CHI XIAN;LV XIAN REN ZHANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pilose Purslane*;Hottentot Fig;Purslane;Common PrickIy Pear;Largeflower Purslane

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(15R)-Betanin

Role

alias

Source

itcmdb_public

Preferred

Name

(15R)-Betanin

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

0VS94L9GQ0

Role

alias

Source

itcmdb_public

Preferred

Name

0VS94L9GQ0

Role

alias

Source

HERB_v2

Preferred

Name

2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-(2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (S-(R*,S*))-

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2R)-

Role

alias

Source

HERB_v2

Preferred

Name

2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2R)-

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,S*))-

Role

alias

Source

HERB_v2

Preferred

Name

Isobetanidin 5-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Isobetanidin 5-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-0VS94L9GQ0

Role

alias

Source

HERB_v2

Preferred

Name

UNII-0VS94L9GQ0

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

毛马齿苋;食用日中花;马齿苋;仙人掌;大花马齿苋;绿仙人掌MAO MA CHI XIAN;SHI YONG RI ZHONG HUA;MA CHI XIAN;XIAN REN ZHANG;DA HUA MA CHI XIAN;LV XIAN REN ZHANGPilose Purslane*;Hottentot Fig;Purslane;Common PrickIy Pear;Largeflower Purslane(15R)-Betanin(2R)-4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid0VS94L9GQ02,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-(2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (S-(R*,S*))-2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2R)-2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,S*))-Isobetanidin 5-beta-D-glucopyranosideUNII-0VS94L9GQ0

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030484

Npass

NPC87781

Tcmid

11249

Tcmsp

MOL006661

Sym Map

SMIT00654

Pub Chem

57505033

Tcmbank

TCMBANKIN054133

Etcm Ingredient

Isobetanin

Itcmdb Generated

ITX-INGREDIENT-4F0802DF5E9AITX-INGREDIENT-5194AD2CA58A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14+,17-,18-,19+,20-,24-/m1/s1

Mol Wt

550.4730000000003

Smiles

[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c3c(N(=C([H])\C([H])=C(/C([H])=C(C(O[H])=O)N([H])[C@@]4([H])C(O[H])=O)\C4([H])[H])[C@]([H])(C(=O)O)C3([H])[H])c([H])c2O[H])[C@]([H])(O[H ])[C@@]1([H])O[H]

Mol Log P

-1.790799999999998

Version

v1,v2

In Ch Ikey

CTMLKIKAUFEMLE-DLTLVQJYSA-N

Ob Score

19.05819.05811749

Suppress

Tcm Name

毛马齿苋;食用日中花;马齿苋;仙人掌;大花马齿苋;绿仙人掌

Tcm Name2

MAO MA CHI XIAN;SHI YONG RI ZHONG HUA;MA CHI XIAN;XIAN REN ZHANG;DA HUA MA CHI XIAN;LV XIAN REN ZHANG

Mol2 Path

/TCM_database/2003_3d_all/4475.mol2

Reference

660, 658

Num Hdonors

Tcm Name En

Pilose Purslane*;Hottentot Fig;Purslane;Common PrickIy Pear;Largeflower Purslane

Drug Likeness

0.178

Num Hacceptors

Isomeric Smiles

C1[C@@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O

Molecule Weight

550.52

Canonical Smiles

C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O

Herb Alias Names

(15R)-Betanin0VS94L9GQ0UNII-0VS94L9GQ0Isobetanidin 5-beta-D-glucopyranosideISOBETANIDIN 5-.BETA.-D-GLUCOPYRANOSIDE2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2R)-2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,S*))-2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-((2S)-2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (2R)-2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-(2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (S-(R*,S*))-(2R)-4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid

Molecular Weight

550.140

Molecule Formula

C24H26N2O13

Molecular Formula

C24H26N2O13

Molecular Formula

C24H27N2O13

Molecular Formula

C24H26N2O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.035

Quantitative Estimate Of Drug Likeness（Qed）

0.164