IngredientID 36638

Vulgaxanthin-i

C14H17N3O7

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Herb: 3Ingredient: 1Target: 3Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36638
Core Entity Id: 43919
Source Entity Count: 1
Preferred Name: Vulgaxanthin-i
Name En
Pubchem Id: 135438599
Smiles Canonical: C1([H])([H])\C(=C([H])\C([H])=N([H])[C@]([H])(C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)O)\C([H])=C(C(=O)O[H])N([H])[C@@]1([H])C(=O)O[H]
Molecular Formula: C14H17N3O7
Molecular Weight: 339.3040
Inchikey: PDBJJFJKNSKTSW-MEWJKSKXSA-N
Inchi: InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4?/t8-,10-/m0/s1
Isomeric Smiles: C\1[C@H](NC(=C/C1=C/C=N[C@@H](CCC(=O)N)C(=O)O)C(=O)O)C(=O)O
Cas Id
Ob Score: 56.1397
Mol Logp: -0.8827
Num H Donors: 5
Num H Acceptors: 6
Num Rotatable Bonds: 8
Drug Likeness: 0.3530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Vulgaxanthin I

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Vulgaxanthin I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Vulgaxanthin i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vulgaxanthin-I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Vulgaxanthin-I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vulgaxanthin-i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

甜菜;紫茉莉根

Role

TCM_name

Source

TCMBank

Preferred

Name

TIAN CAI;ZI MO LI GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Beet;Common Four-o'cIock Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S)-4-[(E)-2-[[(1S)-3-carbamoyl-1-carboxy-propyl]amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-4-[(E)-2-[[(1S)-3-carbamoyl-1-carboxy-propyl]amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,4E)-4-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,4E)-4-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-Pyridinedicarboxylic acid, 4-(((4-amino-1-carboxy-4-oxobutyl)imino)ethylidene)-1,2,3,4-tetrahydro-

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-Pyridinedicarboxylic acid, 4-(((4-amino-1-carboxy-4-oxobutyl)imino)ethylidene)-1,2,3,4-tetrahydro-

Role

alias

Source

HERB_v2

Preferred

Name

37AJD0527U

Role

alias

Source

HERB_v2

Preferred

Name

37AJD0527U

Role

alias

Source

itcmdb_public

Preferred

Name

5-amino-2-[(2Z)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]azaniumyl-5-oxopentanoate

Role

alias

Source

SymMap_v2

Preferred

Name

904-62-1

Role

alias

Source

HERB_v2

Preferred

Name

904-62-1

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NSSWA

Role

alias

Source

SymMap_v2

Preferred

Name

C08568

Role

alias

Source

itcmdb_public

Preferred

Name

C08568

Role

alias

Source

HERB_v2

Preferred

Name

Glutamine-betaxanthin

Role

alias

Source

HERB_v2

Preferred

Name

Glutamine-betaxanthin

Role

alias

Source

itcmdb_public

Preferred

Name

VULGAXANTIN I

Role

alias

Source

itcmdb_public

Preferred

Name

VULGAXANTIN I

Role

alias

Source

HERB_v2

Preferred

Name

Vulgaxanthin I

Role

alias

Source

itcmdb_public

Preferred

Name

Vulgaxanthin-I

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Vulgaxanthin I甜菜;紫茉莉根TIAN CAI;ZI MO LI GENCommon Beet;Common Four-o'cIock Root(2S)-4-[(E)-2-[[(1S)-3-carbamoyl-1-carboxy-propyl]amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid(2S,4E)-4-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid2,6-Pyridinedicarboxylic acid, 4-(((4-amino-1-carboxy-4-oxobutyl)imino)ethylidene)-1,2,3,4-tetrahydro-37AJD0527U5-amino-2-[(2Z)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]azaniumyl-5-oxopentanoate904-62-1AC1NSSWAC08568Glutamine-betaxanthinVULGAXANTIN I

Cross References

Trusted external identifiers retained for this final record.

Cas

904-62-1

Herb

HBIN048180HBIN048181

Npass

NPC196561

Tcmid

22607

Tcmsp

MOL006767

Sym Map

SMIT08335SMIT18206

Pub Chem

135438599135665556

Tcmbank

TCMBANKIN050709

Etcm Ingredient

Vulgaxanthin IVulgaxanthin-I

Itcmdb Generated

ITX-INGREDIENT-59019BBAC4B3ITX-INGREDIENT-BFADBA349DD1ITX-INGREDIENT-F79F3A1F459A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4?/t8-,10-/m0/s1

Mol Wt

339.304

Smiles

C1([H])([H])\C(=C([H])\C([H])=N([H])[C@]([H])(C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)O)\C([H])=C(C(=O)O[H])N([H])[C@@]1([H])C(=O)O[H]

Mol Log P

-0.882699999999998

Version

v1,v2

In Ch Ikey

PDBJJFJKNSKTSW-MEWJKSKXSA-N

Ob Score

56.1396886956.14

Suppress

Tcm Name

甜菜;紫茉莉根

Tcm Name2

TIAN CAI;ZI MO LI GEN

Mol2 Path

/TCM_database/2003_3d_all/8941.mol2

Reference

Num Hdonors

Tcm Name En

Common Beet;Common Four-o'cIock Root

Drug Likeness

0.353

Num Hacceptors

Isomeric Smiles

C\1[C@H](NC(=C/C1=C/C=N[C@@H](CCC(=O)N)C(=O)O)C(=O)O)C(=O)O

Molecule Weight

339.34

Canonical Smiles

C1C(NC(=CC1=CC=NC(CCC(=O)N)C(=O)O)C(=O)O)C(=O)O

Herb Alias Names

Vulgaxanthin-I904-62-1Glutamine-betaxanthin37AJD0527U(2S,4E)-4-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid(2S)-4-[(E)-2-[[(1S)-3-carbamoyl-1-carboxy-propyl]amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid2,6-Pyridinedicarboxylic acid, 4-(((4-amino-1-carboxy-4-oxobutyl)imino)ethylidene)-1,2,3,4-tetrahydro-VULGAXANTIN IC08568

Molecular Weight

339.110

Molecular Formula

C14H17N3O7

Molecular Formula

C14H18N3O7

Molecular Formula

C14H17N3O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.055

Quantitative Estimate Of Drug Likeness（Qed）

0.283