IngredientID 10661

Amygdalin

C20H27NO11

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10661
Core Entity Id: 15012
Source Entity Count: 1
Preferred Name: Amygdalin
Name En
Pubchem Id: 134694146
Smiles Canonical: C1=CC=C(C=C1)C(C#N)O
Molecular Formula: C20H27NO11
Molecular Weight: 133.1500
Inchikey: NNICRUQPODTGRU-QMMMGPOBSA-N
Inchi: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
Isomeric Smiles: C1=CC=C(C=C1)[C@H](C#N)O
Cas Id: 29883-15-6
Ob Score: 4.4151
Mol Logp: -3.1080
Num H Donors: 1
Num H Acceptors: 12
Num Rotatable Bonds: 1
Drug Likeness: 0.2180
Polar Surface Area: 202.0000
Molecular Volume: 284.0000
Alogp: -2.0000

Names

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

Name

D-Mandelonitrile

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Amygdalin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Amygdalin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Amygdalin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Amygdalin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

D-Mandelonitrile

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

D-mandelonitrile

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

D-mandelonitrile

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

amygdalin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

d-mandelonitrile

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

d-mandelonitrile

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-mandelonitrile

Role

alias

Source

TCMBank

Preferred

Name

(+)-mandelonitrile

Role

alias

Source

HERB_v2

Preferred

Name

(-)-D-mandelonitrile beta-D-gentiobioside

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-hydroxy-2-phenyl-ethanenitrile

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-hydroxy-2-phenylacetonitrile

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-hydroxy-2-phenylacetonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-2-hydroxy-2-phenylacetonitrile

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2-phenyl-2-[(2R,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]oxy-ethanenitrile

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-phenyl-2-[(2R,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]oxyacetonitrile

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-phenyl-2-[(2R,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-acetonitrile

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]acetonitrile

Role

alias

Source

TCMBank

Preferred

Name

(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile

Role

alias

Source

TCMBank

Preferred

Name

(2R)-hydroxy(phenyl)acetonitrile

Role

alias

Source

TCMBank

Preferred

Name

(R)-()-alpha-Hydroxybenzeneacetonitrile

Role

alias

Source

TCMBank

Preferred

Name

(R)-(+)-mandelonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-2-Hydroxy-2-phenylacetonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-2-Hydroxy-2-phenylacetonitrile

Role

alias

Source

HERB_v2

Preferred

Name

(R)-Amygdalin

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-Amygdalin

Role

alias

Source

HERB_v2

Preferred

Name

(R)-Amygdaloside

Role

alias

Source

HERB_v2

Preferred

Name

(R)-Amygdaloside

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-Laenitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-Laenitrile

Role

alias

Source

HERB_v2

Preferred

Name

(R)-mandelonitrile

Role

alias

Source

TCMBank

Preferred

Name

(R)-mandelonitrile

Role

alias

Source

HERB_v2

Preferred

Name

10020-96-9

Role

alias

Source

HERB_v2

Preferred

Name

10020-96-9

Role

alias

Source

itcmdb_public

Preferred

Name

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(methoxymethyl)-2-oxanyl]methoxymethyl]oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

2-(hydroxymethyl)-6-[[6-(methoxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

29883-15-6

Role

alias

Source

TCMBank

Preferred

Name

29883-15-6

Role

alias

Source

itcmdb_public

Preferred

Name

29883-15-6

Role

alias

Source

HERB_v2

Preferred

Name

469653_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

A820093

Role

alias

Source

TCMBank

Preferred

Name

Amygdalin

Role

alias

Source

TCMBank

Preferred

Name

Amygdaloside

Role

alias

Source

HERB_v2

Preferred

Name

Amygdaloside

Role

alias

Source

itcmdb_public

Preferred

Name

Benzeneacetonitrile, alpha-hydroxy-, (alphaR)-

Role

alias

Source

HERB_v2

Preferred

Name

Benzeneacetonitrile, alpha-hydroxy-, (alphaR)-

Role

alias

Source

itcmdb_public

Preferred

Name

C08325

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17019

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:18450

Role

alias

Source

TCMBank

Preferred

Name

D(-)-Mandelonitrile-beta-D-gentiobioside

Role

alias

Source

HERB_v2

Preferred

Name

D(-)-Mandelonitrile-beta-D-gentiobioside

Role

alias

Source

itcmdb_public

Preferred

Name

D-Amygdalin

Role

alias

Source

HERB_v2

Preferred

Name

D-Amygdalin

Role

alias

Source

itcmdb_public

Preferred

Name

D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Mandelonitrile D-form [MI]

Role

alias

Source

HERB_v2

Preferred

Name

Mandelonitrile D-form [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Mandelonitrile, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

SMP1_000103

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-52529

Role

alias

Source

TCMBank

Preferred

Name

ethane

Role

alias

Source

TCMBank

Preferred

Name

formonitrile

Role

alias

Source

TCMBank

Preferred

Name

methanenitrile

Role

alias

Source

TCMBank

Preferred

Name

methylbenzene

Role

alias

Source

TCMBank

Preferred

Name

molecular hydrogen

Role

alias

Source

TCMBank

Preferred

Name

toluene

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

D-Mandelonitrile(+)-mandelonitrile(-)-D-mandelonitrile beta-D-gentiobioside(2R)-2-hydroxy-2-phenyl-ethanenitrile(2R)-2-hydroxy-2-phenylacetonitrile(2R)-2-phenyl-2-[(2R,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]oxy-ethanenitrile(2R)-2-phenyl-2-[(2R,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]oxyacetonitrile(2R)-2-phenyl-2-[(2R,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-acetonitrile(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile(2R)-2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]acetonitrile(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile(2R)-hydroxy(phenyl)acetonitrile(R)-()-alpha-Hydroxybenzeneacetonitrile(R)-(+)-mandelonitrile(R)-2-Hydroxy-2-phenylacetonitrile(R)-Amygdalin(R)-Amygdaloside(R)-Laenitrile(R)-mandelonitrile10020-96-92-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(methoxymethyl)-2-oxanyl]methoxymethyl]oxane-3,4,5-triol2-(hydroxymethyl)-6-[[6-(methoxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol29883-15-6469653_ALDRICHA820093AmygdalosideBenzeneacetonitrile, alpha-hydroxy-, (alphaR)-C08325CHEBI:17019CHEBI:18450D(-)-Mandelonitrile-beta-D-gentiobiosideD-AmygdalinD-Mandelonitrile-beta-D-glucosido-6-beta-D-glucosideMandelonitrile D-form [MI]Mandelonitrile, (+)-SMP1_000103STOCK1N-52529ethaneformonitrilemethanenitrilemethylbenzenemolecular hydrogentoluene

Cross References

Trusted external identifiers retained for this final record.

Cas

29883-15-6

Herb

HBIN015934HBIN024324

Npass

NPC24625

Tcmid

1102

Tcmsp

MOL001320MOL001321

Sym Map

SMIT01267SMIT03761SMIT03762

Tcm Id

1128611287114391144011441176106820

Pub Chem

13469414621802480190934751441462656495656516665090329548674

Tcmbank

TCMBANKIN012976TCMBANKIN042231

Etcm Ingredient

Amygdalind-mandelonitrile

Itcmdb Generated

ITX-INGREDIENT-D041D4826E06ITX-INGREDIENT-E3054C416344

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1

Mol Wt

133.15457.4320000000001

Cas Id

29883-15-6

Smiles

C1=CC=C(C=C1)C(C#N)OC1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

37 Flag

C Count

Mol Log P

-3.1080199999999971.24358

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

NNICRUQPODTGRU-QMMMGPOBSA-NXUCIJNAGGSZNQT-JHSLDZJXSA-N

Ob Score

4.41505379948.26148.26140948.26140933

Suppress

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus persica/3D/Amygdalin.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.2180.586

Num Hacceptors

122

Isomeric Smiles

C1=CC=C(C=C1)[C@H](C#N)OC1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

Molecule Weight

133.16457.429|457.48

Num H Acceptors

Canonical Smiles

C1=CC=C(C=C1)C(C#N)OC1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

Herb Alias Names

29883-15-6(R)-AmygdalinD-Amygdalin(R)-Laenitrile(R)-AmygdalosideAmygdalosideR-AmygdalinD(-)-Mandelonitrile-beta-D-gentiobiosideD-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside

Molecular Weight

133.050457.160

Molecular Volume

284

Molecular Weight

457.43

Molecule Formula

C20H27NO11

Molecular Formula

C20H27NO11C8H7NO

Molecular Formula

C20H27NO11

Molecular Formula

C20H27NO11C8H7NO

Num Rotatable Bonds

Link Ingredient Id

1267.0

Num Rotatable Bonds

Molecular Polar Surface Area

202

Fda Maximum Daily Dose (Fdamdd)

0.0020.978

Quantitative Estimate Of Drug Likeness（Qed）

0.2180.586