IngredientID 12483

Betanin

C24H26N2O13

Relationship Network

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Herb: 5Ingredient: 1Reference: 1Target: 5Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12483
Core Entity Id: 17044
Source Entity Count: 1
Preferred Name: Betanin
Name En
Pubchem Id: 134687889
Smiles Canonical: C1([H])([H])C(=N(c(c([H])c(O[H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c3[H])c3C4([H])[H])[C@]4([H])C(=O)O)C([H])=C(C(O[H])=O)N([H])[C@@]1(C(O[H])=O) [H]
Molecular Formula: C24H26N2O13
Molecular Weight: 550.4730
Inchikey: CTMLKIKAUFEMLE-FTNGGYTGSA-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/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)
Isomeric Smiles: C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Cas Id: 7659-95-2
Ob Score: 14.1850
Mol Logp: -1.7908
Num H Donors: 8
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.1520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Betanin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Phytolaccine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(E)-1-((E)-2-(2,6-Dicarboxy-2,3-Dihydropyridin-4(1H)-Ylidene)Ethylidene)-6-Hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yloxy)Indolinium-2-Carboxylate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(E)-1-((E)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)indolinium-2-carboxylate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(e)-1-((e)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1h)-ylidene)ethylidene)-6-hydroxy-5-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)indolinium-2-carboxylate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(e)-1-((e)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1h)-ylidene)ethylidene)-6-hydroxy-5-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)indolinium-2-carboxylate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Betanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Betanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Betanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Betanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Betanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Betanin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Betanin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Betanin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Phytolaccine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Phytolaccine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Phytolaccine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

betanin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

phytolaccine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

大花马齿苋;美商陆

Role

TCM_name

Source

TCMBank

Preferred

Name

DA HUA MA CHI XIAN;MEI SHANG LU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Largeflower Purslane ;American Pokeweed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(15S)-BETANIN

Role

alias

Source

itcmdb_public

Preferred

Name

(15S)-BETANIN

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

(E)-1-((E)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)indolinium-2-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

1-[(2E)-2-(2,6-Dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

1-[(2E)-2-(2,6-Dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

15121-53-6

Role

alias

Source

TCMBank

Preferred

Name

5YJC992ZP6

Role

alias

Source

itcmdb_public

Preferred

Name

5YJC992ZP6

Role

alias

Source

HERB_v2

Preferred

Name

AC1O3DIE

Role

alias

Source

TCMBank

Preferred

Name

BETANIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

BETANIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Betanidin 5-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Betanidin 5-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Betanine

Role

alias

Source

HERB_v2

Preferred

Name

Betanine

Role

alias

Source

itcmdb_public

Preferred

Name

C08551

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5985

Role

alias

Source

TCMBank

Preferred

Name

DTXSID40422525

Role

alias

Source

TCMBank

Preferred

Name

E-162BETANIN

Role

alias

Source

itcmdb_public

Preferred

Name

E-162BETANIN

Role

alias

Source

HERB_v2

Preferred

Name

INS NO.162BETANIN

Role

alias

Source

itcmdb_public

Preferred

Name

INS NO.162BETANIN

Role

alias

Source

HERB_v2

Preferred

Name

INS-162BETANIN

Role

alias

Source

itcmdb_public

Preferred

Name

INS-162BETANIN

Role

alias

Source

HERB_v2

Preferred

Name

Phytolaccanin

Role

alias

Source

HERB_v2

Preferred

Name

Phytolaccanin

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-5YJC992ZP6

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-5YJC992ZP6

Role

alias

Source

HERB_v2

Preferred

Name

betanin

Role

alias

Source

TCMBank

Preferred

Name

βetanin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Betanin_QtPhytolaccine(E)-1-((E)-2-(2,6-Dicarboxy-2,3-Dihydropyridin-4(1H)-Ylidene)Ethylidene)-6-Hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yloxy)Indolinium-2-Carboxylate大花马齿苋;美商陆DA HUA MA CHI XIAN;MEI SHANG LULargeflower Purslane ;American Pokeweed(15S)-BETANIN(2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate1-[(2E)-2-(2,6-Dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate15121-53-65YJC992ZP6AC1O3DIEBETANIN [MI]Betanidin 5-beta-D-glucopyranosideBetanineC08551CHEBI:5985DTXSID40422525E-162BETANININS NO.162BETANININS-162BETANINPhytolaccaninUNII-5YJC992ZP6βetanin

Cross References

Trusted external identifiers retained for this final record.

Cas

7659-95-2

Herb

HBIN018104HBIN018208HBIN018209HBIN024618HBIN039800

Npass

NPC202432

Tcmid

23222492930652

Tcmsp

MOL001511MOL006658MOL006659

Sym Map

SMIT02351SMIT03916SMIT08235SMIT08236

Tcm Id

1762

Pub Chem

134687889448071663254386540685

Tcmbank

TCMBANKIN026414TCMBANKIN028363TCMBANKIN055235TCMBANKIN058530

Etcm Ingredient

(E)-1-((E)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)indolinium-2-carboxylateBetanin

Itcmdb Generated

ITX-INGREDIENT-10EAFD0013FFITX-INGREDIENT-253B81CDAD2CITX-INGREDIENT-334CE21449D8ITX-INGREDIENT-A103546901D2

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/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)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+/m0/s1

Mol Wt

550.4730000000003

Cas Id

7659-95-2

Smiles

C1([H])([H])C(=N(c(c([H])c(O[H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c3[H])c3C4([H])[H])[C@]4([H])C(=O)O)C([H])=C(C(O[H])=O)N([H])[C@@]1(C(O[H])=O) [H]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)OC1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O

Mol Log P

-1.790799999999998-3.698299999999993

Version

v1,v2

In Ch Ikey

CTMLKIKAUFEMLE-FTNGGYTGSA-NDHHFDKNIEVKVKS-UHFFFAOYSA-N

Ob Score

14.18514.18534814.1853481819.058117;6.5822294.7384.7380430246.5826.582229188

Suppress

Tcm Name

大花马齿苋;美商陆

Tcm Name2

DA HUA MA CHI XIAN;MEI SHANG LU

Mol2 Path

/TCM_database/2003_3d_all/880.mol2

Reference

6, 658

Num Hdonors

Tcm Name En

Largeflower Purslane ;American Pokeweed

Drug Likeness

0.1520.178

Num Hacceptors

Isomeric Smiles

C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)OC1[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

388.36550.52

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)OC1C(NC(=CC1=CC=[N+]2C(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

BetaninePhytolaccanin5YJC992ZP6BETANIN [MI]INS-162BETANINE-162BETANIN(15S)-BETANININS NO.162BETANINUNII-5YJC992ZP6Betanidin 5-beta-D-glucopyranoside

Molecular Weight

550.140

Molecular Weight

550.47550.5 g/mol

Molecular Formula

C24H26N2O13C24H26N2O13-2

Molecular Formula

C22H25N2O13C24H26N2O13

Molecular Formula

C24H26N2O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0140.504

Quantitative Estimate Of Drug Likeness（Qed）

0.1510.164