IngredientID 23074

Isovaleral

C5H10O

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Herb: 12Ingredient: 1Target: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23074
Core Entity Id: 28835
Source Entity Count: 1
Preferred Name: Isovaleral
Name En
Pubchem Id: 11552
Smiles Canonical: CC(C)CC=O
Molecular Formula: C5H10O
Molecular Weight: 86.1340
Inchikey: YGHRJJRRZDOVPD-UHFFFAOYSA-N
Inchi: InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
Isomeric Smiles: CC(C)CC=O
Cas Id: 590-86-3
Ob Score: 44.7136
Mol Logp: 1.2314
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 2
Drug Likeness: 0.4620
Polar Surface Area: 17.0700
Molecular Volume: 86.0900
Alogp: 1.1920

Names

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

Name

Isovaleral

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isovaleral

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isovaleral

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isovaleral

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1-Butanal, 3-methyl-

Role

alias

Source

TCMBank

Preferred

Name

146455_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

2-Methylbutanal-4

Role

alias

Source

TCMBank

Preferred

Name

26140-47-6

Role

alias

Source

TCMBank

Preferred

Name

3-Methyl butyraldehyde

Role

alias

Source

TCMBank

Preferred

Name

3-Methyl-1-butanal

Role

alias

Source

TCMBank

Preferred

Name

3-Methylbutan-1-al

Role

alias

Source

TCMBank

Preferred

Name

3-Methylbutanal

Role

alias

Source

itcmdb_public

Preferred

Name

3-Methylbutanal

Role

alias

Source

TCMBank

Preferred

Name

3-Methylbutanal

Role

alias

Source

HERB_v2

Preferred

Name

3-Methylbutylaldehyde

Role

alias

Source

TCMBank

Preferred

Name

3-Methylbutyraldehyde

Role

alias

Source

HERB_v2

Preferred

Name

3-Methylbutyraldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

3-Methylbutyraldehyde (natural)

Role

alias

Source

TCMBank

Preferred

Name

4-01-00-03291 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

590-86-3

Role

alias

Source

HERB_v2

Preferred

Name

590-86-3

Role

alias

Source

TCMBank

Preferred

Name

590-86-3

Role

alias

Source

itcmdb_public

Preferred

Name

59820_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

AI3-16106

Role

alias

Source

TCMBank

Preferred

Name

Aldehyde isovalerianique [French]

Role

alias

Source

TCMBank

Preferred

Name

BRN 0773692

Role

alias

Source

TCMBank

Preferred

Name

Butanal, 3-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Butanal, 3-methyl-

Role

alias

Source

TCMBank

Preferred

Name

Butanal, 3-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

Butanal, methyl-

Role

alias

Source

TCMBank

Preferred

Name

Butyraldehyde, 3-methyl-

Role

alias

Source

TCMBank

Preferred

Name

C07329

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 2945

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16638

Role

alias

Source

TCMBank

Preferred

Name

EINECS 209-691-5

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 2692

Role

alias

Source

TCMBank

Preferred

Name

HSDB 628

Role

alias

Source

TCMBank

Preferred

Name

ISOVALERALDEHYDE

Role

alias

Source

HERB_v2

Preferred

Name

ISOVALERALDEHYDE

Role

alias

Source

itcmdb_public

Preferred

Name

InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H

Role

alias

Source

TCMBank

Preferred

Name

Isoamyl aldehyde

Role

alias

Source

TCMBank

Preferred

Name

Isoamylaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Isoamylaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Isopentaldehyde

Role

alias

Source

TCMBank

Preferred

Name

Isopentaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Isopentaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Isopentanal

Role

alias

Source

HERB_v2

Preferred

Name

Isopentanal

Role

alias

Source

itcmdb_public

Preferred

Name

Isopentanal

Role

alias

Source

TCMBank

Preferred

Name

Isovaleraldehyde

Role

alias

Source

TCMBank

Preferred

Name

Isovaleric aldehyde

Role

alias

Source

TCMBank

Preferred

Name

Isovalerylaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Isovalerylaldehyde

Role

alias

Source

TCMBank

Preferred

Name

Isovalerylaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 404119

Role

alias

Source

TCMBank

Preferred

Name

W269204_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

W269212_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

WLN: VH1Y1&1

Role

alias

Source

TCMBank

Preferred

Name

ZINC00896832

Role

alias

Source

TCMBank

Preferred

Name

beta-Methylbutanal

Role

alias

Source

TCMBank

Preferred

Name

beta-Methylbutyraldehyde

Role

alias

Source

TCMBank

Preferred

Name

iso-C4H9CHO

Role

alias

Source

TCMBank

Preferred

Name

生姜; 西瓜

Role

TCM_name

Source

TCMBank

Preferred

Name

SHENG JIANG; XI GUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Fresh Common Ginger; Watermelon

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1-Butanal, 3-methyl-146455_ALDRICH2-Methylbutanal-426140-47-63-Methyl butyraldehyde3-Methyl-1-butanal3-Methylbutan-1-al3-Methylbutanal3-Methylbutylaldehyde3-Methylbutyraldehyde3-Methylbutyraldehyde (natural)4-01-00-03291 (Beilstein Handbook Reference)590-86-359820_FLUKAAI3-16106Aldehyde isovalerianique [French]BRN 0773692Butanal, 3-methyl-Butanal, methyl-Butyraldehyde, 3-methyl-C07329CCRIS 2945CHEBI:16638EINECS 209-691-5FEMA No. 2692HSDB 628ISOVALERALDEHYDEInChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2HIsoamyl aldehydeIsoamylaldehydeIsopentaldehydeIsopentanalIsovaleric aldehydeIsovalerylaldehydeNSC 404119W269204_ALDRICHW269212_ALDRICHWLN: VH1Y1&1ZINC00896832beta-Methylbutanalbeta-Methylbutyraldehydeiso-C4H9CHO生姜; 西瓜SHENG JIANG; XI GUAFresh Common Ginger; Watermelon

Cross References

Trusted external identifiers retained for this final record.

Cas

590-86-3

Herb

HBIN008911HBIN019065HBIN019066HBIN031331HBIN031332

Npass

NPC289974

Tcmid

117492455832536375864049540496

Tcmsp

MOL002484

Sym Map

SMIT04709SMIT16096SMIT18652

Tcm Id

158548036

Pub Chem

11552

Tcmbank

TCMBANKIN059240TCMBANKIN054933

Itcmdb Generated

ITX-INGREDIENT-610AC543AEEC

Attributes

Merged source attributes and domain-specific metadata.

2.25162

2.75575

2.83318

Bic

0.87104

Cic

0.33333

Phi

2.7255

Sic

0.87104

Log D

1.192

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.192

Chi 0

4.99156

Chi 1

2.77005

Chi 2

2.18252

In Ch I

InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3

Mol Wt

86.13399999999999

Pmi X

7.95844

Cas Id

590-86-3

Energy

0.85

Sc 3 C

Sc 3 P

Smiles

CC(C)CC=O

Zagreb

Chi 3 C

0.40824

Chi 3 P

0.86602

Chi V 0

4.27005

Chi V 1

2.20689

Chi V 2

1.79621

Kappa 1

Kappa 2

3.2

Kappa 3

5.33333

Mol Log P

1.2314

Sc 3 Ch

Version

v1,v2

Alog P Mr

25.494

Chi 3 Ch

Dipole X

0.24938

Dipole Y

0.16829

Dipole Z

-0.2754

Iac Mean

1.19819

In Ch Ikey

YGHRJJRRZDOVPD-UHFFFAOYSA-N

Is Chiral

Ob Score

44.71363744.7136373344.714

Suppress

Tcm Name

生姜; 西瓜

Admet Bbb

-0.059

Chi V 3 C

0.40824

Chi V 3 P

0.56762

Es Sum D O

9.615

Es Sum T N

E Adj Equ

24.2738

E Adj Mag

33.2193

Hba Count

Hbd Count

Iac Total

19.1711

Jurs Rasa

0.77654

Jurs Rncg

0.6474

Jurs Rncs

34.9608

Jurs Rpcg

0.95747

Jurs Rpcs

26.1318

Jurs Rpsa

0.22345

Jurs Sasa

241.668

Jurs Tasa

187.666

Jurs Tpsa

54.0017

Num Atoms

Num Bonds

Num Rings

Shadow Xy

28.7665

Shadow Xz

23.2974

Shadow Yz

15.6768

Shadow Nu

2.04575

Tcm Name2

SHENG JIANG; XI GUA

V Adj Equ

30.6866

V Adj Mag

33.2193

Mol2 Path

/TCM_database/2003_3d_all/4559.mol2

Reference

Chi V 3 Ch

Dipole Mag

0.40786

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

5.67

Kappa 2 Am

2.88413

Kappa 3 Am

5.04453

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

0.949

Es Sum Dss C

Es Sum S Ch3

4.044

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-127.667

Jurs Dpsa 3

27.6924

Jurs Fnsa 1

0.76413

Jurs Fnsa 2

-0.35806

Jurs Fnsa 3

-0.10042

Jurs Fpsa 1

0.23586

Jurs Fpsa 2

0.0295

Jurs Fpsa 3

0.01417

Jurs Pnsa 1

184.667

Jurs Pnsa 2

-86.5298

Jurs Pnsa 3

-24.2659

Jurs Ppsa 1

57.0002

Jurs Ppsa 3

3.42652

Jurs Wnsa 1

44.6281

Jurs Wnsa 2

-20.9114

Jurs Wnsa 3

-5.86429

Jurs Wpsa 1

13.7751

Jurs Wpsa 3

0.82807

Num Pi Bonds

Tcm Name En

Fresh Common Ginger; Watermelon

Admet Psa 2 D

17.3

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

0.694

Es Sum Ss Nh2

Es Sum Sss Ch

0.53

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.192

Admet Ext Ppb

-4.75459

Drug Likeness

0.462

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

1.63079

Shadow Xyfrac

0.63588

Shadow Xzfrac

0.72926

Shadow Yzfrac

0.70892

Strain Energy

1.1

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

86.0732

Molecular Sasa

260.801

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

8.08419

Shadow Ylength

5.59589

Shadow Zlength

3.95169

Admet Bbb Level

Isomeric Smiles

CC(C)CC=O

Molecular Savol

226.085

Molecule Weight

86.15

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.08528

Admet Solubility

-1.192

Canonical Smiles

CC(C)CC=O

Herb Alias Names

3-MethylbutanalISOVALERALDEHYDE590-86-33-MethylbutyraldehydeIsopentaldehydeIsoamylaldehydeIsopentanalButanal, 3-methyl-Isovalerylaldehyde

Minimized Energy

-0.25

Molecular Volume

86.09

Molecular Weight

86.13

Molecule Formula

C5H10O

Num Macro Chains

Molecular Formula

C5H10O

Molecular Formula

C5H10O

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

43.4905

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.904

Admet Ext Hepatotoxic

-4.81264

Admet Unknown Alog P98

Molecular Surface Area

119.46

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

17.07

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.166

Admet Ext Ppb Applicability#Md

7.6477

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.0044

Admet Ext Ppb Applicability#Mdpvalue

0.999999

Molecular Fractional Polar Surface Area

0.142

Admet Ext Hepatotoxic Applicability#Md

6.20075

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.116193

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.999934