IngredientID 35717

Triglochinin

C14H17NO10

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35717
Core Entity Id: 42889
Source Entity Count: 1
Preferred Name: Triglochinin
Name En
Pubchem Id: 5281124
Smiles Canonical: C(C1C(C(C(C(O1)OC(=C(CC(=O)O)C=CC(=O)O)C#N)O)O)O)O
Molecular Formula: C14H17NO10
Molecular Weight: 359.2870
Inchikey: LABCALMTQNDOAI-PKNBYVPASA-N
Inchi: InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6-/t8-,11-,12+,13-,14-/m1/s1
Isomeric Smiles: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.3039
Num H Donors: 6
Num H Acceptors: 9
Num Rotatable Bonds: 7
Drug Likeness: 0.1240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Triglochinin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Triglochinin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Triglochinin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Triglochinin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

triglochinin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2Z,4E)-4-(1-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)ethylidene)hex-2-enedioate

Role

alias

Source

itcmdb_public

Preferred

Name

(2Z,4E)-4-(1-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)ethylidene)hex-2-enedioate

Role

alias

Source

HERB_v2

Preferred

Name

(Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid

Role

alias

Source

HERB_v2

Preferred

Name

(Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methylene]hex-2-enedioic acid

Role

alias

Source

HERB_v2

Preferred

Name

(Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methylene]hex-2-enedioic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-

Role

alias

Source

HERB_v2

Preferred

Name

2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

28876-11-1

Role

alias

Source

TCMBank

Preferred

Name

28876-11-1

Role

alias

Source

itcmdb_public

Preferred

Name

28876-11-1

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQY2B

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQY2B

Role

alias

Source

itcmdb_public

Preferred

Name

C08342

Role

alias

Source

itcmdb_public

Preferred

Name

C08342

Role

alias

Source

HERB_v2

Preferred

Name

NSC 347123

Role

alias

Source

HERB_v2

Preferred

Name

NSC 347123

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-347123

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2Z,4E)-4-(1-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)ethylidene)hex-2-enedioate(Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid(Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methylene]hex-2-enedioic acid2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-28876-11-1AC1NQY2BC08342NSC 347123NSC-347123

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN047039

Tcmid

21628

Sym Map

SMIT18002

Pub Chem

5281124

Tcmbank

TCMBANKIN018082

Etcm Ingredient

Triglochinin

Itcmdb Generated

ITX-INGREDIENT-E16159FD8AD0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6-/t8-,11-,12+,13-,14-/m1/s1

Mol Wt

359.287

Smiles

C(C1C(C(C(C(O1)OC(=C(CC(=O)O)C=CC(=O)O)C#N)O)O)O)O

Mol Log P

-2.303919999999998

Version

v1,v2

In Ch Ikey

LABCALMTQNDOAI-PKNBYVPASA-N

Suppress

Num Hdonors

Drug Likeness

0.124

Num Hacceptors

Isomeric Smiles

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O

Canonical Smiles

C(C1C(C(C(C(O1)OC(=C(CC(=O)O)C=CC(=O)O)C#N)O)O)O)O

Herb Alias Names

C0834228876-11-1(Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-NSC 347123(Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methylene]hex-2-enedioic acidAC1NQY2B(2Z,4E)-4-(1-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)ethylidene)hex-2-enedioate(2Z,4E)-4-(1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)hex-2-enedioate

Molecular Weight

359.090

Molecular Weight

359.28 g/mol

Molecular Formula

C14H17NO10

Molecular Formula

C14H17NO10

Molecular Formula

C14H17NO10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.008

Quantitative Estimate Of Drug Likeness（Qed）

0.124