Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23120
- Core Entity Id
- 28886
- Source Entity Count
- 1
- Preferred Name
- Iva
- Name En
- Pubchem Id
- 10430
- Smiles Canonical
- CC(C)CC(=O)O
- Molecular Formula
- C5H10O2
- Molecular Weight
- 102.1330
- Inchikey
- GWYFCOCPABKNJV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
- Isomeric Smiles
- CC(C)CC(=O)O
- Cas Id
- 92634-50-9
- Ob Score
- 62.1680
- Mol Logp
- 1.1171
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5670
- Polar Surface Area
- 37.2900
- Molecular Volume
- 93.9800
- Alogp
- 1.1700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Iva
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Iva
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Iva
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methylbutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylbutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylbutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylbutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
503-74-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
503-74-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOVALERIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOVALERIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutylformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobutylformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopropylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isovalerianic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isovalerianic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-butanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methylbutanoic acid3-Methylbutyric acid503-74-2Butanoic acid, 3-methyl-Delphinic acidISOVALERIC ACIDIsobutylformic acidIsopentanoic acidIsopropylacetic acidIsovalerianic acid3-methyl-butanoic acid鱼腥草Houttuynia cordata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
92634-50-9
Herb
HBIN031387
Npass
NPC104195
Tcmid
40448
Tcmsp
MOL002691
Sym Map
SMIT04887
Pub Chem
10430
Tcmbank
TCMBANKIN015251
Etcm Ingredient
3-methyl-butanoic acid
Itcmdb Generated
ITX-INGREDIENT-5ED5A177A600ITX-INGREDIENT-7326FBAC6BB7
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)
Mol Wt
102.133
Pmi X
13.1825
Cas Id
92634-50-9
Energy
1.8
Sc 3 C
2
Sc 3 P
4
Smiles
C(O[H])(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
26
37 Flag
37
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
C Count
5
Kappa 1
7
Kappa 2
3.06122
Kappa 3
6
Mol Log P
1.1171
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
26.42
Chi 3 Ch
0
Dipole X
-0.51977
Dipole Y
0.22354
Dipole Z
-0.00047
Iac Mean
1.33282
In Ch Ikey
GWYFCOCPABKNJV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
62.16862.16844434
Suppress
0
Tcm Name
鱼腥草
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
0.60072
Jurs Rncg
0.43602
Jurs Rncs
23.5463
Jurs Rpcg
0.8783
Jurs Rpcs
7.00038
Jurs Rpsa
0.39927
Jurs Sasa
252.893
Jurs Tasa
151.92
Jurs Tpsa
100.973
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
31.1133
Shadow Xz
25.43
Shadow Yz
17.1645
Shadow Nu
1.83617
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/3-methyl-butanoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
0.56579
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
-182.368
Jurs Dpsa 3
38.8449
Jurs Fnsa 1
0.86056
Jurs Fnsa 2
-0.65476
Jurs Fnsa 3
-0.1416
Jurs Fpsa 1
0.13943
Jurs Fpsa 2
0.04102
Jurs Fpsa 3
0.012
Jurs Pnsa 1
217.63
Jurs Pnsa 2
-165.583
Jurs Pnsa 3
-35.8079
Jurs Ppsa 1
35.2628
Jurs Ppsa 3
3.037
Jurs Wnsa 1
55.0372
Jurs Wnsa 2
-41.8747
Jurs Wnsa 3
-9.05557
Jurs Wpsa 1
8.91772
Jurs Wpsa 3
0.76803
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
0.567
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
1.80859
Shadow Xyfrac
0.68367
Shadow Xzfrac
0.69254
Shadow Yzfrac
0.69254
Strain Energy
1.77
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
8.21119
Shadow Ylength
5.54232
Shadow Zlength
4.47189
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(C)CC(=O)O
Molecular Savol
232.338
Molecule Weight
102.15
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
Herb Alias Names
ISOVALERIC ACID3-Methylbutanoic acid503-74-23-Methylbutyric acidIsopentanoic acidDelphinic acidIsopropylacetic acidIsovalerianic acidButanoic acid, 3-methyl-Isobutylformic acid
Minimized Energy
0.03
Molecular Weight
102.070
Molecular Volume
93.98
Molecular Weight
102.132
Num Macro Chains
0
Molecular Formula
C5H10O2
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
Fda Maximum Daily Dose (Fdamdd)
0.016
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
Quantitative Estimate Of Drug Likeness（Qed）
0.567