ITCMDBv1
IngredientID 13101

Bua

C4H8O2

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Herb: 12Ingredient: 1Meta-analysis: 1Reference: 1Target: 12Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13101
Core Entity Id
17731
Source Entity Count
1
Preferred Name
Bua
Name En
Pubchem Id
11347588
Smiles Canonical
CCCC(=O)O
Molecular Formula
C4H8O2
Molecular Weight
88.1060
Inchikey
FERIUCNNQQJTOY-UHFFFAOYSA-N
Inchi
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Isomeric Smiles
CCCC(=O)O
Cas Id
107-92-6
Ob Score
21.6210
Mol Logp
0.8711
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.5430
Polar Surface Area
37.2900
Molecular Volume
164.9800
Alogp
0.7040

Names

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

Name
Bua
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Butanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
BUA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bua
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bua
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bua
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Butanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
butyric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
葱白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU TAO II;PU(2) TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peucedanum praeruptorum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Allium fistulosum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R)-3-[(1,1-Dimethylethoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoic Acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]4-(2,5-difluorophenyl)butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-3-(tert-Butoxycarbonylamino)-4-(2,5-difluorophenyl)butyric acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-3-(tert-Butoxycarbonylamino)-4-(2,5-difluorophenyl)butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-b-(Boc-amino)-2,5-difluorobenzenebutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-b-(Boc-amino)-2,5-difluorobenzenebutanoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-beta-(Boc-amino)-2,5-difluorobenzenebutanoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-beta-(Boc-amino)-2,5-difluorobenzenebutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-propanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-propanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
107-92-6
Role
alias
Source
HERB_v2
Preferred
No
Name
107-92-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
486459-98-7
Role
alias
Source
TCMBank
Preferred
No
Name
486459-98-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015962698
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015962698
Role
alias
Source
TCMBank
Preferred
No
Name
Butanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DYAISPAQPPRCQC-LLVKDONJSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DYAISPAQPPRCQC-LLVKDONJSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL1509219
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL1509219
Role
alias
Source
TCMBank
Preferred
No
Name
butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
butyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
butyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ethylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Butyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
propylformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
propylformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Butanoic AcidButyric acid川芎葱白PU TAO II;PU(2) TAOPeucedanum praeruptorumAllium fistulosumCHUAN XIONG(3R)-3-[(1,1-Dimethylethoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoic Acid(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]4-(2,5-difluorophenyl)butanoic acid(3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoic acid(R)-3-(tert-Butoxycarbonylamino)-4-(2,5-difluorophenyl)butyric acid(R)-b-(Boc-amino)-2,5-difluorobenzenebutanoic acid(R)-beta-(Boc-amino)-2,5-difluorobenzenebutanoic acid1-propanecarboxylic acid107-92-6486459-98-7AKOS015962698Butanic acidDYAISPAQPPRCQC-LLVKDONJSA-NSCHEMBL1509219butyrateethylacetic acidn-Butanoic acidn-Butyric acidpropylformic acid1.解表药(28-28)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalexterior-releasing medicinal1.发散风寒药(16-16)1.活血止痛药(7-7)blood-activating analgesic medicinalwind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
107-92-6
Herb
HBIN018952HBIN019073HBIN019152
Npass
NPC114328NPC149209
Tcmid
24572280830698
Tcmsp
MOL008284
Sym Map
SMIT02187SMIT09594
Tcm Id
6059
Pub Chem
11347588264
Tcmbank
TCMBANKIN007953TCMBANKIN010519TCMBANKIN055288TCMBANKIN057755TCMBANKIN060768
Drug Bank
DB03568
Etcm Ingredient
Butanoic acidbutyric acid
Itcmdb Generated
ITX-INGREDIENT-292BC5639CBCITX-INGREDIENT-9B989F348D97ITX-INGREDIENT-BB72EDBE5525ITX-INGREDIENT-CF72D8C4B365ITX-INGREDIENT-E6B0C37CBC9E

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.584963.64022
Jx
2.569672.69323
Jy
2.715262.87626
Bic
0.849441
Cic
-0.000010.26666
Phi
2.670484.20276
Sic
0.931741
Log D
-0.524-0.748
Sc 0
156
Sc 1
155
Sc 2
195
Type
Other ingredients
Alog P
0.7040.918
Chi 0
11.25914.99156
Chi 1
2.770057.18507
Chi 2
2.182525.90261
In Ch I
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Mol Wt
88.10599999999998
Pmi X
7.072357.0725998.6562
Cas Id
107-92-6
Energy
1.3437.5
Sc 3 C
14
Sc 3 P
233
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])(C(O[H])=O)C([H])([H])C([H])([H])n1c(C([H])([H])O[H])c([H])c([H])c1C([H])=OCC(C)(C)OC(=O)NC(CC1=C(C=CC(=C1)F)F)CC(=O)OCCCC(=O)OO([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
2068
37 Flag
37
Chi 3 C
0.408240.87766
Chi 3 P
0.866024.48693
Chi V 0
3.769678.21861
Chi V 1
1.988394.64956
Chi V 2
1.143733.17443
C Count
104
Kappa 1
13.06676
Kappa 2
3.26.55401
Kappa 3
3.810965.33333
Mol Log P
0.8711
N Count
01
O Count
24
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
21.87154.263
Chi 3 Ch
0
Dipole X
-0.37559-0.375660.21261
Dipole Y
-0.40755-0.40771-1.88244
Dipole Z
-0.00002-0.0001-0.00412
Iac Mean
1.378781.61717
In Ch Ikey
FERIUCNNQQJTOY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.62121.6212121.62121025
Suppress
0
Tcm Name
川芎葡萄葱白
Admet Bbb
-0.473-1.227
Chi V 3 C
0.064540.30942
Chi V 3 P
0.463862.15995
Es Sum D O
20.8539.599
Es Sum T N
0
E Adj Equ
147.4124.2738
E Adj Mag
199.42133.2193
Hba Count
12
Hbd Count
01
Iac Total
19.30345.2809
Jurs Rasa
0.502650.53938
Jurs Rncg
0.237810.4671
Jurs Rncs
24.92449.83584
Jurs Rpcg
0.41180.88592
Jurs Rpcs
4.276829.20089
Jurs Rpsa
0.460610.49734
Jurs Sasa
233.295386.319
Jurs Tasa
125.835194.187
Jurs Tpsa
107.46192.132
Num Atoms
156
Num Bonds
155
Num Rings
01
Shadow Xy
28.126928.127563.2115
Shadow Xz
21.967421.967632.7915
Shadow Yz
12.704912.705126.3717
Shadow Nu
2.409293.45574
Tcm Name2
PU TAO II;PU(2) TAOPeucedanum praeruptorum
V Adj Equ
127.46530.6866
V Adj Mag
147.20733.2193
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/葱白/structure/butyric acid.mol2/TCM_database/2003_3d_all/1040.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Butanoic acid.mol2
Reference
2, 658, 660
Chi V 3 Ch
0
Dipole Mag
0.554260.554331.89441
Es Sum Aa N
04.223
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
17.3597.913
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.61385.63
Kappa 2 Am
2.845985.42812
Kappa 3 Am
3.002525.01022
Num Hdonors
1
Num Chains
24
Num Rings3
0
Num Rings4
0
Num Rings5
01
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
12
Es Count T N
0
Es Sum Aa Ch
03.045
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
00.589
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
00.583
Es Sum Dss C
-0.711-0.901
Es Sum S Ch3
01.841
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-128.852-153.592
Jurs Dpsa 3
38.771872.4285
Jurs Fnsa 1
0.666760.82917
Jurs Fnsa 2
-0.58892-1.09521
Jurs Fnsa 3
-0.15051-0.15917
Jurs Fpsa 1
0.170820.33323
Jurs Fpsa 2
0.049770.20894
Jurs Fpsa 3
0.015690.02832
Jurs Pnsa 1
193.443257.586
Jurs Pnsa 2
-137.391-423.098
Jurs Pnsa 3
-35.1112-61.4873
Jurs Ppsa 1
128.73339.8518
Jurs Ppsa 3
10.94123.66057
Jurs Wnsa 1
45.129499.5103
Jurs Wnsa 2
-163.451-32.0526
Jurs Wnsa 3
-23.7537-8.19128
Jurs Wpsa 1
49.73229.29723
Jurs Wpsa 3
0.853994.22679
Num Pi Bonds
0
Tcm Name En
Allium fistulosumCHUAN XIONGEuropean Grape
Level1 Name
1.解表药(28-28)8.活血化瘀药(33-33)
Level2 Name
1.发散风寒药(16-16)1.活血止痛药(7-7)
Admet Psa 2 D
38.11681.58
Es Count Aa N
01
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
12
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.2461.023
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
25
Num H Donors
12
Admet Alog P98
0.7040.918
Admet Ext Ppb
-1.99018-3.97968
Drug Likeness
0.543
Es Count Aa Ch
02
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
02
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
01
Es Count Dss C
1
Es Count S Ch3
01
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
138
Num Ring Bonds
05
Organic Count
156
Rad Of Gyration
1.857661.857672.57254
Shadow Xyfrac
0.552050.67542
Shadow Xzfrac
0.788610.8192
Shadow Yzfrac
0.735040.79591
Strain Energy
1.5914.21
Es Count Ss Ch2
24
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
211.08488.0524
Molecular Sasa
253.097407.16
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.76138.192218.19224
Shadow Ylength
5.08335.083389.73548
Shadow Zlength
3.400253.400273.40339
Level1 Name En
blood-activating and stasis-resolving medicinalexterior-releasing medicinal
Level2 Name En
blood-activating analgesic medicinalwind-cold-dispersing
Admet Bbb Level
23
Isomeric Smiles
CCCC(=O)O
Molecular Savol
220.289359.083
Molecule Weight
88.105288.12
Num Atom Classes
156
Num Bridge Bonds
0
Num H Acceptors
24
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.15551-5.94825
Admet Solubility
-0.444-0.529
Canonical Smiles
CCCC(=O)O
Herb Alias Names
butyric acidbutanoic acid107-92-6n-Butyric acidn-Butanoic acidpropylformic acidethylacetic acid1-propanecarboxylic acidbutyrateButanic acid
Minimized Energy
-0.2523.29
Molecular Weight
315.13088.050
Molecular Volume
164.9879.23
Molecular Weight
211.21588.105188.1188.11g/mol
Molecule Formula
C4H8O2
Num Macro Chains
0
Molecular Formula
C15H19F2NO4C4H8O2
Molecular Formula
C10H13NO4C4H8O2
Molecular Formula
C4H8O2
Num Rotatable Bonds
2
Num Aromatic Bonds
05
Num Aromatic Rings
01
Num Explicit Atoms
156
Num Explicit Bonds
155
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
01
Num Rotatable Bonds
26
Molecular Polar Sasa
155.55878.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
13
Num Meso Stereo Atoms
0
Molecular Solubility
-0.449-1.507
Admet Ext Hepatotoxic
-6.24017-8.11495
Admet Unknown Alog P98
0
Molecular Surface Area
110.86227.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
12
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
25
Molecular Polar Surface Area
37.2979.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.3120.382
Admet Ext Ppb Applicability#Md
10.83686.24041
Fda Maximum Daily Dose (Fdamdd)
0.0130.417
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.66227.92588
Admet Ext Ppb Applicability#Mdpvalue
0.571921
Molecular Fractional Polar Surface Area
0.3360.35
Admet Ext Hepatotoxic Applicability#Md
14.39326.44143
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.7958466.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
00.999722
Quantitative Estimate Of Drug Likeness（Qed）
0.5430.876