ITCMDBv1
IngredientID 15434

Beo

BeO

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Herb: 10Ingredient: 1Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15434
Core Entity Id
20322
Source Entity Count
1
Preferred Name
Beo
Name En
Pubchem Id
14775
Smiles Canonical
C/C=C/C(=O)O
Molecular Formula
BeO
Molecular Weight
25.0110
Inchikey
LDHQCZJRKDOVOX-NSCUHMNNSA-N
Inchi
InChI=1S/Be.O
Isomeric Smiles
C/C=C/C(=O)O
Cas Id
15105-17-6
Ob Score
67.5180
Mol Logp
-0.4996
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.3260
Polar Surface Area
37.2900
Molecular Volume
71.3400
Alogp
0.8950

Names

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

Name
Beo
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
BEO
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Beo
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beo
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beo
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crotonicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crotonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crotonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
crotonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
crotonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glucine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purging Croton
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-2-Butenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Butenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Crotonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Crotonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-but-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-but-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-93-7
Role
alias
Source
HERB_v2
Preferred
No
Name
107-93-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1304-56-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1304-56-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3724-65-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3724-65-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BERYLLIUM OXIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
BERYLLIUM OXIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
BUTENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
BUTENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beryllia
Role
alias
Source
HERB_v2
Preferred
No
Name
Beryllia
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beryllium monoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Beryllium monoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beryllium oxide (BeO)
Role
alias
Source
HERB_v2
Preferred
No
Name
Beryllium oxide (BeO)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bromellete
Role
alias
Source
HERB_v2
Preferred
No
Name
Bromellete
Role
alias
Source
itcmdb_public
Preferred
No
Name
CROTONIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
CROTONIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Natural bromellite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Natural bromellite
Role
alias
Source
HERB_v2
Preferred
No
Name
Thermalox
Role
alias
Source
HERB_v2
Preferred
No
Name
Thermalox
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thermalox 995
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thermalox 995
Role
alias
Source
HERB_v2
Preferred
No
Name
beryllium oxide
Role
alias
Source
TCMBank
Preferred
No
Name
but-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
but-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxoberyllium
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxoberyllium
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Butenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Butenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Crotonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Crotonic acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CrotonicacidGlucinecrotonic acid巴豆BA DOUPurging Croton(E)-2-Butenoic acid(E)-Crotonic acid(E)-but-2-enoic acid107-93-71304-56-93724-65-0BERYLLIUM OXIDEBUTENOIC ACIDBerylliaBeryllium monoxideBeryllium oxide (BeO)BromelleteNatural bromelliteThermaloxThermalox 995but-2-enoic acidoxoberylliumtrans-2-Butenoic acidtrans-Crotonic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
15105-17-6
Herb
HBIN017887HBIN021752HBIN028005
Npass
NPC219467NPC297363
Tcmid
308284270
Tcmsp
MOL001629
Sym Map
SMIT04014SMIT14800
Tcm Id
22781
Pub Chem
14775637090
Tcmbank
TCMBANKIN002847TCMBANKIN033315TCMBANKIN050782TCMBANKIN059428
Etcm Ingredient
crotonic acid
Itcmdb Generated
ITX-INGREDIENT-6A43597AB138ITX-INGREDIENT-72EC6C82A576ITX-INGREDIENT-C3F4A661D35EITX-INGREDIENT-D1F4FF596A2F

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.58496
Jx
3.14564
Jy
3.35249
Bic
0.92078
Cic
-1e-05
Phi
2.32595
Sic
1
Log D
-0.561
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
0.895
Chi 0
4.99156
Chi 1
2.77005
Chi 2
2.18252
In Ch I
InChI=1S/Be.OInChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
Mol Wt
25.01186.08999999999999
Pmi X
6.922037.17964
Cas Id
15105-17-6
Energy
1.37
Sc 3 C
1
Sc 3 P
3
Smiles
C([H])(/C(O[H])=O)=C([H])\C([H])([H])[H]C([H])([H])([H])\C([H])=C(\C(O[H])=O)[H]CC=CC(=O)O[Be]=O
Zagreb
20
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
0.86602
Chi V 0
3.51016
Chi V 1
1.62708
Chi V 2
0.83823
C Count
4
Kappa 1
6
Kappa 2
3.2
Kappa 3
5.33333
Mol Log P
-0.49960.6471
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
23.04
Chi 3 Ch
0
Dipole X
-0.020930.02088
Dipole Y
-0.211830.21179
Dipole Z
-8e-050.00012
Iac Mean
1.45914
In Ch Ikey
LDHQCZJRKDOVOX-NSCUHMNNSA-NLTPBRCUWZOMYOC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
67.51867.5180669767.518067
Suppress
0
Tcm Name
巴豆鸦胆子
Admet Bbb
-0.481
Chi V 3 C
0.0527
Chi V 3 P
0.30924
Es Sum D O
9.512
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
1
Hbd Count
0
Iac Total
17.5098
Jurs Rasa
0.532690.53464
Jurs Rncg
0.45729
Jurs Rncs
24.302624.6946
Jurs Rpcg
0.97889
Jurs Rpcs
9.69362
Jurs Rpsa
0.465350.4673
Jurs Sasa
233.05233.105
Jurs Tasa
124.144124.628
Jurs Tpsa
108.477108.906
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
27.518427.7611
Shadow Xz
21.793321.8326
Shadow Yz
12.614412.6352
Shadow Nu
2.382282.38646
Tcm Name2
BA DOU
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/crotonic acid.mol2/TCM_database/2003_3d_all/1717.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.212820.21285
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
7.826
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.36999
Kappa 2 Am
2.59883
Kappa 3 Am
4.79194
Num Hdonors
01
Num Chains
2
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
2.557
Es Sum Dss C
-0.892
Es Sum S Ch3
1.66
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-158.231-158.66
Jurs Dpsa 3
37.734437.908
Jurs Fnsa 1
0.83940.84039
Jurs Fnsa 2
-0.60272-0.60343
Jurs Fnsa 3
-0.14917-0.14996
Jurs Fpsa 1
0.15960.16059
Jurs Fpsa 2
0.046030.04632
Jurs Fpsa 3
0.01270.01271
Jurs Pnsa 1
195.668195.855
Jurs Pnsa 2
-140.495-140.629
Jurs Pnsa 3
-34.7709-34.946
Jurs Ppsa 1
37.19537.4366
Jurs Ppsa 3
2.962032.9635
Jurs Wnsa 1
45.611145.644
Jurs Wnsa 2
-32.7499-32.7736
Jurs Wnsa 3
-8.10526-8.14417
Jurs Wpsa 1
8.66838.72663
Jurs Wpsa 3
0.69030.6908
Num Pi Bonds
0
Tcm Name En
Brucea javanicaPurging Croton
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
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
2
Num H Donors
1
Admet Alog P98
0.895
Admet Ext Ppb
-3.94633
Drug Likeness
0.3260.475
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
2
Es Count Dss C
1
Es Count S Ch3
1
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
6
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.311891.47972
Shadow Xyfrac
0.661350.66885
Shadow Xzfrac
0.79132
Shadow Yzfrac
0.722220.72649
Strain Energy
1.59
Es Count Ss Ch2
0
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
86.0368
Molecular Sasa
246.637
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.099918.11432
Shadow Ylength
5.115075.13701
Shadow Zlength
3.400053.40014
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C/C=C/C(=O)O[Be]=O
Molecular Savol
218.003
Molecule Weight
86.1
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.479
Admet Solubility
-0.523
Canonical Smiles
CC=CC(=O)O[Be]=O
Herb Alias Names
CROTONIC ACID107-93-7(E)-but-2-enoic acidtrans-2-Butenoic acidtrans-Crotonic acid3724-65-0(E)-2-Butenoic acidBUTENOIC ACID(E)-Crotonic acidbut-2-enoic acid
Minimized Energy
-0.22
Molecular Weight
86.040
Molecular Volume
71.3472.71
Molecular Weight
25.012 g/mol86.089286.09 g/mol
Molecule Formula
C4H6O2
Num Macro Chains
0
Molecular Formula
C4H6O2
Molecular Formula
BeOC4H6O2
Molecular Formula
BeOC4H6O2
Num Rotatable Bonds
01
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.685
Admet Ext Hepatotoxic
-4.41907
Admet Unknown Alog P98
0
Molecular Surface Area
106.65
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.32
Admet Ext Ppb Applicability#Md
9.50989
Fda Maximum Daily Dose (Fdamdd)
0.045
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6173
Admet Ext Ppb Applicability#Mdpvalue
0.976765
Molecular Fractional Polar Surface Area
0.349
Admet Ext Hepatotoxic Applicability#Md
7.71783
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006603
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.944549
Quantitative Estimate Of Drug Likeness（Qed）
0.475