IngredientID 27404

Neolinustatin

C17H29NO11

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27404
Core Entity Id: 33646
Source Entity Count: 1
Preferred Name: Neolinustatin
Name En
Pubchem Id: 119533
Smiles Canonical: CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
Molecular Formula: C17H29NO11
Molecular Weight: 423.4150
Inchikey: WOSYVGNDRYBQCQ-BARGLTKPSA-N
Inchi: InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1
Isomeric Smiles: CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -3.6806
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.2120
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Neolinustatin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neolinustatin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Neolinustatin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

neolinustatin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R)-2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylbutanenitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylbutanenitrile

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butanenitrile

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butanenitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile

Role

alias

Source

HERB_v2

Preferred

Name

72229-42-6

Role

alias

Source

itcmdb_public

Preferred

Name

72229-42-6

Role

alias

Source

HERB_v2

Preferred

Name

AC1L3OZH

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L3OZH

Role

alias

Source

HERB_v2

Preferred

Name

Butanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-, (R)-

Role

alias

Source

HERB_v2

Preferred

Name

Butanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-, (R)-

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R)-2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylbutyronitrile)]

Role

alias

Source

HERB_v2

Preferred

Name

[(2R)-2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylbutyronitrile)]

Role

alias

Source

itcmdb_public

Preferred

Name

亚麻

Role

TCM_name

Source

TCMBank

Preferred

Name

YA MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Flax

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R)-2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylbutanenitrile(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butanenitrile(R)-2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile72229-42-6AC1L3OZHButanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-, (R)-[(2R)-2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylbutyronitrile)]亚麻YA MACommon Flax

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036682

Npass

NPC35181

Tcmid

15420

Pub Chem

119533

Tcmbank

TCMBANKIN030784TCMBANKIN053394

Etcm Ingredient

Neolinustatin

Itcmdb Generated

ITX-INGREDIENT-11D630616AF6ITX-INGREDIENT-D401057115A1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1

Mol Wt

423.4150000000001

Smiles

CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O

Mol Log P

-3.680619999999996

In Ch Ikey

WOSYVGNDRYBQCQ-BARGLTKPSA-N

Tcm Name

亚麻

Tcm Name2

YA MA

Mol2 Path

/TCM_database/2003_3d_all/6227.mol2

Reference

658

Num Hdonors

Tcm Name En

Common Flax

Drug Likeness

0.212

Num Hacceptors

Isomeric Smiles

CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O

Canonical Smiles

CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O

Herb Alias Names

72229-42-6(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile(2R)-2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylbutanenitrileButanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-, (R)-(R)-2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile[(2R)-2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylbutyronitrile)](2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butanenitrileAC1L3OZH((2R)-2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylbutyronitrile))

Molecular Weight

423.170

Molecular Weight

423.4 g/mol

Molecular Formula

C17H29NO11

Molecular Formula

C17H29NO11

Molecular Formula

C17H29NO11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.212