IngredientID 16876

Dhurrin

C14H17NO7

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16876
Core Entity Id: 21928
Source Entity Count: 1
Preferred Name: Dhurrin
Name En
Pubchem Id: 161355
Smiles Canonical: N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1
Molecular Formula: C14H17NO7
Molecular Weight: 311.2900
Inchikey: NVLTYOJHPBMILU-YOVYLDAJSA-N
Inchi: InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1
Isomeric Smiles: C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.2266
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.4650
Polar Surface Area: 143.4000
Molecular Volume: 242.8400
Alogp: -0.8980

Names

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

Name

Dhurrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dhurrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dhurrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dhurrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

P-hydroxymandelonitril-goucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

P-hydroxymandelonitril-goucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

p-Hydroxymandelonitril-goucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

p-Hydroxymandelonitril-goucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

野罂粟;琉璃苣;澳洲坚果;昆栏树;悬铃木;澳洲坚果;琉璃苣; 高亮;昆栏树

Role

TCM_name

Source

TCMBank

Preferred

Name

GAO LAING

Role

TCM_name2

Source

TCMBank

Preferred

Name

YE YING SU;LIU LI JU;Platanus sp.;AO ZHOU JIAN GUO;KUN LAN SHU;Sorghum sp.;Platanus sp;AO ZHOU JIAN GUO;LIU LI JU;GAO LIANG;KUN LAN SHU;

Role

TCM_name2

Source

TCMBank

Preferred

Name

IceIand Poppy;Common Borage;Queensland Nut ;Wheelstamentree;Queensland Nut;Common Borage;Sorghum;Wheelstamentree ;Iceland Poppy

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile

Role

alias

Source

HERB_v2

Preferred

Name

(S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-4-Hydroxymandelonitrile beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

(S)-4-Hydroxymandelonitrile beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

499-20-7

Role

alias

Source

itcmdb_public

Preferred

Name

499-20-7

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:27826

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:27826

Role

alias

Source

itcmdb_public

Preferred

Name

DHURRIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

DHURRIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Dhurrin

Role

alias

Source

HERB_v2

Preferred

Name

Dhurrin

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 207-878-6

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 207-878-6

Role

alias

Source

itcmdb_public

Preferred

Name

P5999IY65C

Role

alias

Source

HERB_v2

Preferred

Name

P5999IY65C

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-P5999IY65C

Role

alias

Source

HERB_v2

Preferred

Name

UNII-P5999IY65C

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

P-hydroxymandelonitril-goucoside野罂粟;琉璃苣;澳洲坚果;昆栏树;悬铃木;澳洲坚果;琉璃苣; 高亮;昆栏树GAO LAINGYE YING SU;LIU LI JU;Platanus sp.;AO ZHOU JIAN GUO;KUN LAN SHU;Sorghum sp.;Platanus sp;AO ZHOU JIAN GUO;LIU LI JU;GAO LIANG;KUN LAN SHU;IceIand Poppy;Common Borage;Queensland Nut ;Wheelstamentree;Queensland Nut;Common Borage;Sorghum;Wheelstamentree ;Iceland Poppy(2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile(S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile(S)-4-Hydroxymandelonitrile beta-D-glucoside499-20-7CHEBI:27826DHURRIN [MI]EINECS 207-878-6P5999IY65CUNII-P5999IY65C

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023539HBIN039690

Npass

NPC109759NPC171156

Tcmid

312135282

Pub Chem

161355

Tcmbank

TCMBANKIN003327TCMBANKIN055685

Etcm Ingredient

Dhurrinp-Hydroxymandelonitril-goucoside

Itcmdb Generated

ITX-INGREDIENT-469CA1B0B3EBITX-INGREDIENT-6AA258DAE43BITX-INGREDIENT-EAD07CDEABAFITX-INGREDIENT-EF7541A80F50

Attributes

Merged source attributes and domain-specific metadata.

3.48171

2.0201

2.16265

Bic

0.72424

Cic

0.97771

Phi

5.44084

Sic

0.78075

Log D

-0.902

Sc 0

Sc 1

Sc 2

Alog P

-0.898

Chi 0

16.2756

Chi 1

10.4728

Chi 2

9.16544

In Ch I

InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1

Mol Wt

311.29

Pmi X

140.107

Energy

38.21

Sc 3 C

Sc 3 P

Smiles

[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(O[C@](c2c([H])c([H])c(O[H])c([H])c2[H])([H])C#N)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

Zagreb

110

Chi 3 C

1.53269

Chi 3 P

8.13276

Chi V 0

11.4804

Chi V 1

6.62114

Chi V 2

4.93403

Kappa 1

18.3403

Kappa 2

8.20312

Kappa 3

4.30839

Mol Log P

-1.226620000000001

Sc 3 Ch

Alog P Mr

71.79

Chi 3 Ch

Dipole X

1.63913

Dipole Y

1.43151

Dipole Z

0.21656

Iac Mean

1.63306

In Ch Ikey

NVLTYOJHPBMILU-YOVYLDAJSA-N

Is Chiral

Tcm Name

野罂粟;琉璃苣;澳洲坚果;昆栏树;悬铃木;澳洲坚果;琉璃苣; 高亮;昆栏树

Chi V 3 C

0.63966

Chi V 3 P

3.43174

Es Sum D O

Es Sum T N

9.17

E Adj Equ

281.523

E Adj Mag

384

Hba Count

Hbd Count

Iac Total

63.6894

Jurs Rasa

0.52555

Jurs Rncg

0.13335

Jurs Rncs

5.40111

Jurs Rpcg

0.17548

Jurs Rpcs

1.35631

Jurs Rpsa

0.47444

Jurs Sasa

501.357

Jurs Tasa

263.492

Jurs Tpsa

237.864

Num Atoms

Num Bonds

Num Rings

Shadow Xy

88.0207

Shadow Xz

49.6048

Shadow Yz

30.8432

Shadow Nu

3.48161

Tcm Name2

GAO LAINGYE YING SU;LIU LI JU;Platanus sp.;AO ZHOU JIAN GUO;KUN LAN SHU;Sorghum sp.;Platanus sp;AO ZHOU JIAN GUO;LIU LI JU;GAO LIANG;KUN LAN SHU;

V Adj Equ

219.289

V Adj Mag

254.084

Mol2 Path

/TCM_database/2003_3d_all/2213.mol2

Reference

6658

Chi V 3 Ch

Dipole Mag

2.18698

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

47.534

Es Sum Ss O

10.507

Es Sum T Ch

Es Sum Ts C

1.862

Kappa 1 Am

16.7946

Kappa 2 Am

7.12721

Kappa 3 Am

3.62193

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

5.673

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.435

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-291.712

Jurs Dpsa 3

113.486

Jurs Fnsa 1

0.79092

Jurs Fnsa 2

-2.33386

Jurs Fnsa 3

-0.20342

Jurs Fpsa 1

0.20907

Jurs Fpsa 2

0.22439

Jurs Fpsa 3

0.02294

Jurs Pnsa 1

396.534

Jurs Pnsa 2

-1170.09

Jurs Pnsa 3

-101.981

Jurs Ppsa 1

104.822

Jurs Ppsa 3

11.5044

Jurs Wnsa 1

198.805

Jurs Wnsa 2

-586.635

Jurs Wnsa 3

-51.1291

Jurs Wpsa 1

52.5534

Jurs Wpsa 3

5.76782

Num Pi Bonds

Tcm Name En

IceIand Poppy;Common Borage;Queensland Nut ;Wheelstamentree;Queensland Nut;Common Borage;Sorghum;Wheelstamentree ;Iceland Poppy

Admet Psa 2 D

144.872

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-0.583

Es Sum Ss Nh2

Es Sum Sss Ch

-8.271

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.898

Admet Ext Ppb

-19.4017

Drug Likeness

0.465

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.33518

Shadow Xyfrac

0.58728

Shadow Xzfrac

0.694

Shadow Yzfrac

0.71648

Strain Energy

25.63

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

311.101

Molecular Sasa

474.638

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.7751

Shadow Ylength

9.50082

Shadow Zlength

4.53097

Admet Bbb Level

Isomeric Smiles

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

Molecular Savol

418.861

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.67185

Admet Solubility

-0.223

Canonical Smiles

C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O

Herb Alias Names

499-20-7UNII-P5999IY65CP5999IY65C(S)-4-Hydroxymandelonitrile beta-D-glucosideDHURRIN [MI](S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrileEINECS 207-878-6(2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrileCHEBI:27826

Minimized Energy

12.58

Molecular Weight

311.100

Molecular Volume

242.84

Molecular Weight

311.287

Num Macro Chains

Molecular Formula

C14H17NO7

Molecular Formula

C14H17NO7

Molecular Formula

C14H17NO7

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

246.657

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.491

Admet Ext Hepatotoxic

-9.01995

Admet Unknown Alog P98

Molecular Surface Area

305.1

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

143.4

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.519

Admet Ext Ppb Applicability#Md

11.469

Fda Maximum Daily Dose (Fdamdd)

0.0050.007

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.0351

Admet Ext Ppb Applicability#Mdpvalue

0.260938

Molecular Fractional Polar Surface Area

0.47

Admet Ext Hepatotoxic Applicability#Md

7.95158

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000024

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.89842

Quantitative Estimate Of Drug Likeness（Qed）

0.465