IngredientID 60044

Sarmentosin

C11H17NO7

Relationship Network

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Herb: 10Ingredient: 1Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 60044
Core Entity Id: 107062
Source Entity Count: 1
Preferred Name: Sarmentosin
Name En
Pubchem Id: 118039603
Smiles Canonical: C(C=C(CO)C#N)OC1C(C(C(C(O1)CO)O)O)O
Molecular Formula: C11H17NO7
Molecular Weight: 113.1160
Inchikey: FWAYDNJCBHNWQD-JBWLPIRVSA-N
Inchi: InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1
Isomeric Smiles: C(/C=C(/CO)\C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Cas Id
Ob Score: 6.3404
Mol Logp: -0.5790
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.3400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sarmentosine_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sarmentosin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sarmentosin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sarmentosin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sarmentosin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sarmentosine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sarmentosine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sarmentosine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sarmentosine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sarmentosine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sarmentosine_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sarmentosine_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sarmentosine_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

sarmentosin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

sarmentosine_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

胡椒

Role

TCM_name

Source

TCMBank

Preferred

Name

HU JIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Black Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-2-(hydroxymethyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-2-enenitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

Role

alias

Source

HERB_v2

Preferred

Name

(E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile

Role

alias

Source

HERB_v2

Preferred

Name

(Z)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-but-2-enenitrile

Role

alias

Source

TCMBank

Preferred

Name

(Z)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile

Role

alias

Source

TCMBank

Preferred

Name

(Z)-2-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]but-2-enenitrile

Role

alias

Source

TCMBank

Preferred

Name

(Z)-2-methylol-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-but-2-enenitrile

Role

alias

Source

TCMBank

Preferred

Name

2-Butenenitrile, 4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-

Role

alias

Source

TCMBank

Preferred

Name

2-Butenenitrile, 4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Butenenitrile,4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-

Role

alias

Source

HERB_v2

Preferred

Name

4CN-1777

Role

alias

Source

TCMBank

Preferred

Name

71933-54-5

Role

alias

Source

HERB_v2

Preferred

Name

71933-54-5

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQY28

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQY28

Role

alias

Source

HERB_v2

Preferred

Name

AC1O5Q6P

Role

alias

Source

TCMBank

Preferred

Name

AKOS032948571

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032948571

Role

alias

Source

TCMBank

Preferred

Name

AKOS032948571

Role

alias

Source

itcmdb_public

Preferred

Name

C08340

Role

alias

Source

itcmdb_public

Preferred

Name

C08340

Role

alias

Source

HERB_v2

Preferred

Name

Nigrumin

Role

alias

Source

HERB_v2

Preferred

Name

Nigrumin

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16672291

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL16672291

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmentosin?

Role

alias

Source

HERB_v2

Preferred

Name

Sarmentosin?

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmentosine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Sarmentosine_QtSarmentosine胡椒HU JIAOBlack Pepper(E)-2-(hydroxymethyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-2-enenitrile(E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile(E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile(Z)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-but-2-enenitrile(Z)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile(Z)-2-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]but-2-enenitrile(Z)-2-methylol-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-but-2-enenitrile2-Butenenitrile, 4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-2-Butenenitrile,4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-4CN-177771933-54-5AC1NQY28AC1O5Q6PAKOS032948571C08340NigruminSCHEMBL16672291Sarmentosin?

Cross References

Trusted external identifiers retained for this final record.

Cas

71933-54-5

Herb

HBIN043176HBIN043177HBIN043179

Npass

NPC178209NPC84160

Tcmid

1936219363

Tcmsp

MOL002079MOL002080

Sym Map

SMIT01608SMIT01609SMIT02645SMIT02646SMIT04388SMIT04389

Tcm Id

12291230

Pub Chem

1180396034479456528112361228106438710

Tcmbank

TCMBANKIN015265TCMBANKIN026169TCMBANKIN039806

Etcm Ingredient

SarmentosinSarmentosine

Itcmdb Generated

ITX-INGREDIENT-D26DBF99F87EITX-INGREDIENT-FCC4734C3154

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1-/t7-,8-,9+,10-,11-/m1/s1InChI=1S/C5H7NO2/c6-3-5(4-8)1-2-7/h1,7-8H,2,4H2/b5-1-

Mol Wt

113.116275.257

Smiles

C(C=C(CO)C#N)OC1C(C(C(C(O1)CO)O)O)O

Mol Log P

-0.57902-2.754819999999998

Version

v1,v2

In Ch Ikey

FWAYDNJCBHNWQD-JBWLPIRVSA-NFWAYDNJCBHNWQD-JVNCHOTKSA-NHYSSNHLBSZNTQF-KTAJNNJTSA-N

Ob Score

6.34036120584.7129879184.71298884.713

Suppress

Tcm Name

胡椒

Tcm Name2

HU JIAO

Mol2 Path

/TCM_database/2007_3d_all/19378.mol2

Reference

660, 1510, 3240, 4753

Num Hdonors

Tcm Name En

Black Pepper

Drug Likeness

0.340.471

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

113.13275.29

Canonical Smiles

C(C=C(CO)C#N)OC(C=C(CO)C#N)OC1C(C(C(C(O1)CO)O)O)O

Herb Alias Names

71933-54-5C08340Nigrumin(E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrileSarmentosin?2-Butenenitrile,4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-(E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrileAC1NQY28(E)-2-(hydroxymethyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-2-enenitrile

Molecular Weight

275.100

Molecular Weight

275.25 g/mol275.26

Molecule Formula

C11H17NO7|C18H21NO3

Molecular Formula

C11H17NO7

Molecular Formula

C11H17NO7

Molecular Formula

C11H17NO7C5H7NO2

Num Rotatable Bonds

Link Ingredient Id

1608.01609.0

Fda Maximum Daily Dose (Fdamdd)

0.0040.023

Quantitative Estimate Of Drug Likeness（Qed）

0.340