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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23006
- Core Entity Id
- 28759
- Source Entity Count
- 1
- Preferred Name
- Isovalericacid
- Name En
- Pubchem Id
- 11073361
- Smiles Canonical
- CC(C)CC(=O)O
- Molecular Formula
- C5H10O2
- Molecular Weight
- 103.1254
- Inchikey
- GWYFCOCPABKNJV-SLGHBYJISA-N
- Inchi
- InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i1+1/t4-/m0/s1
- Isomeric Smiles
- C[C@H]([13CH3])CC(=O)O
- Cas Id
- Ob Score
- 62.1684
- Mol Logp
- 1.1171
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5310
- Polar Surface Area
- 37.2900
- Molecular Volume
- 93.2900
- Alogp
- 1.1700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isovaleric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isovalericacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isovalericacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isovalericacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半边苏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN BIAN SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Elsholtzia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
129542_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Diisovaleryl adrenaline
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylbuttersaeure
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylbutyrate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylbutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-methyl-butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
35915-22-1
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-00895 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
503-74-2
Role
alias
Source
TCMBank
Preferred
No
Name
59850_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
92634-50-9
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24132
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, isopropyl-
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1098522
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid , 3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 3-methyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
Butyric acid, 3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
C08262
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28484
Role
alias
Source
TCMBank
Preferred
No
Name
Delphinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-975-3
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3102
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number: 3102
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 629
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutyl formic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Isopentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Isopropylacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Isovalerianic
Role
alias
Source
TCMBank
Preferred
No
Name
Isovalerianic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Isovaleriansaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Isovaleric acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Iva
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina isovalerova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01020181
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2386
Role
alias
Source
TCMBank
Preferred
No
Name
METHYLBUTANOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
NSC62783
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213941
Role
alias
Source
TCMBank
Preferred
No
Name
W310204_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W310212_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV1Y1&1
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Methylbutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
isovaleric acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isovaleric Acid半边苏BAN BIAN SUCommon Elsholtzia129542_ALDRICH3,4-Diisovaleryl adrenaline3-Methylbuttersaeure3-Methylbutyrate3-Methylbutyric acid3-methyl-butanoic acid35915-22-14-02-00-00895 (Beilstein Handbook Reference)503-74-259850_FLUKA92634-50-9AI3-24132Acetic acid, isopropyl-BRN 1098522Butanoic acid , 3-methyl-Butanoic acid, 3-methyl-, (R)-Butyric acid, 3-methyl-C08262CHEBI:28484Delphinic acidEINECS 207-975-3FEMA No. 3102FEMA Number: 3102HSDB 629InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7Isobutyl formic acidIsopentanoic acidIsopropylacetic acidIsovalerianicIsovalerianic acidIsovaleriansaeureIsovaleric acid (natural)IvaKyselina isovalerova [Czech]LMFA01020181LS-2386METHYLBUTANOIC ACIDNSC62783ST5213941W310204_ALDRICHW310212_ALDRICHWLN: QV1Y1&1beta-Methylbutyric acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019076HBIN031334
Npass
NPC146423
Tcmid
1175131392
Sym Map
SMIT16097SMIT19294
Tcm Id
3319
Pub Chem
1107336124955
Tcmbank
TCMBANKIN052800TCMBANKIN059230
Itcmdb Generated
ITX-INGREDIENT-BFA6DB07CBB2ITX-INGREDIENT-CAC34D0EE47B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52164
Jx
3.00591
Jy
3.16517
Bic
0.89822
Cic
0.28571
Phi
2.60051
Sic
0.89822
Log D
-0.275
Sc 0
7
Sc 1
6
Sc 2
7
Type
Other ingredients
Alog P
1.17
Chi 0
5.8618
Chi 1
3.12589
Chi 2
3.02339
In Ch I
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i1+1/t4-/m0/s1
Mol Wt
103.12535484
Pmi X
13.1789
Energy
1.87
Sc 3 C
2
Sc 3 P
4
Smiles
C([H])(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)O[H]CC(C)CC(=O)O
Zagreb
26
Chi 3 C
0.81649
Chi 3 P
0.9428
Chi V 0
4.63991
Chi V 1
2.34423
Chi V 2
1.9917
Kappa 1
7
Kappa 2
3.06122
Kappa 3
6
Mol Log P
1.1171
Sc 3 Ch
0
Version
v1v1,v2
Alog P Mr
26.42
Chi 3 Ch
0
Dipole X
-0.51767
Dipole Y
0.2227
Dipole Z
0.00087
Iac Mean
1.33282
In Ch Ikey
GWYFCOCPABKNJV-SLGHBYJISA-N
Is Chiral
0
Ob Score
62.168444
Suppress
0
Tcm Name
半边苏
Admet Bbb
-0.396
Chi V 3 C
0.47279
Chi V 3 P
0.58286
Es Sum D O
9.809
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
1
Hbd Count
0
Iac Total
22.6579
Jurs Rasa
0.60719
Jurs Rncg
0.43602
Jurs Rncs
23.5463
Jurs Rpcg
0.8783
Jurs Rpcs
7.00038
Jurs Rpsa
0.3928
Jurs Sasa
253.781
Jurs Tasa
154.094
Jurs Tpsa
99.6875
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
31.1157
Shadow Xz
25.4646
Shadow Yz
17.1632
Shadow Nu
1.83646
Tcm Name2
BAN BIAN SU
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/4560.mol2
Reference
1460, 1461
Chi V 3 Ch
0
Dipole Mag
0.56354
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.083
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.62999
Kappa 2 Am
2.74563
Kappa 3 Am
5.63
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.713
Es Sum S Ch3
3.766
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.289
Jurs Dpsa 3
38.6303
Jurs Fnsa 1
0.85914
Jurs Fnsa 2
-0.65368
Jurs Fnsa 3
-0.14019
Jurs Fpsa 1
0.14085
Jurs Fpsa 2
0.04144
Jurs Fpsa 3
0.01203
Jurs Pnsa 1
218.035
Jurs Pnsa 2
-165.891
Jurs Pnsa 3
-35.576
Jurs Ppsa 1
35.7459
Jurs Ppsa 3
3.0543
Jurs Wnsa 1
55.3333
Jurs Wnsa 2
-42.1
Jurs Wnsa 3
-9.02851
Jurs Wpsa 1
9.07163
Jurs Wpsa 3
0.77512
Num Pi Bonds
0
Tcm Name En
Common Elsholtzia
Admet Psa 2 D
38.116
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.277
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.275
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
1.17
Admet Ext Ppb
-2.07829
Drug Likeness
0.531
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.8086
Shadow Xyfrac
0.68367
Shadow Xzfrac
0.69358
Shadow Yzfrac
0.69254
Strain Energy
1.66
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
102.068
Molecular Sasa
268.184
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.21127
Shadow Ylength
5.54268
Shadow Zlength
4.47124
Admet Bbb Level
2
Isomeric Smiles
C[C@H]([13CH3])CC(=O)O
Molecular Savol
232.338
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.32984
Admet Solubility
-0.783
Canonical Smiles
CC(C)CC(=O)O
Minimized Energy
0.21
Molecular Volume
93.29
Molecular Weight
102.13 g/mol102.132
Molecule Formula
C5H10O2
Num Macro Chains
0
Molecular Formula
C5H10O2
Molecular Formula
C5H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.737
Admet Ext Hepatotoxic
-4.41755
Admet Unknown Alog P98
0
Molecular Surface Area
130.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.294
Admet Ext Ppb Applicability#Md
7.0417
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.94547
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.286
Admet Ext Hepatotoxic Applicability#Md
7.09677
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.41138
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.993348