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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2238
- Core Entity Id
- 5676
- Source Entity Count
- 1
- Preferred Name
- 2-methylpent-2-enal
- Name En
- Pubchem Id
- 12177
- Smiles Canonical
- CCC=C(C)C=O
- Molecular Formula
- C6H10O
- Molecular Weight
- 98.1450
- Inchikey
- IDEYZABHVQLHAF-GQCTYLIASA-N
- Inchi
- InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+
- Isomeric Smiles
- CC/C=C(\C)/C=O
- Cas Id
- 14250-96-5
- Ob Score
- 81.9860
- Mol Logp
- 1.5416
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3780
- Polar Surface Area
- 17.0700
- Molecular Volume
- 93.9800
- Alogp
- 1.8190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylpent-2-Enal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methylpent-2-enal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methylpent-2-enal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylpent-2-enal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-2-Methyl-2-pentenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Methyl-2-pentenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-methylpent-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-methylpent-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
14250-96-5
Role
alias
Source
HERB_v2
Preferred
No
Name
14250-96-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYL-2-PENTENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYL-2-PENTENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-ethylacrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-ethylacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenal, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenal, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pentenal, 2-methyl-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenal, 2-methyl-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
623-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
623-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 9464
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 9464
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-2Pentenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-2pentenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细香葱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI XIANG CONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chive-Iike
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2-Methyl-2-pentenal(E)-2-methylpent-2-enal14250-96-52-METHYL-2-PENTENAL2-Methyl-3-ethylacrolein2-Pentenal, 2-methyl-2-Pentenal, 2-methyl-, (2E)-623-36-9NSC 94642-Methyl-2Pentenal细香葱XI XIANG CONGChive-Iike
Cross References
Trusted external identifiers retained for this final record.
Cas
14250-96-5
Herb
HBIN006081HBIN005956
Npass
NPC254764
Tcmid
1465425485
Tcmsp
MOL003989
Sym Map
SMIT05981SMIT18875
Pub Chem
12177123762925319754
Tcmbank
TCMBANKIN016046TCMBANKIN060698
Etcm Ingredient
2-Methylpent-2-enal2-Methyl-2pentenal
Itcmdb Generated
ITX-INGREDIENT-A9337797CD70ITX-INGREDIENT-15495E3AE227ITX-INGREDIENT-DCE9D2938C53
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
3.43026
Jy
3.50996
Bic
0.93578
Cic
-1e-05
Phi
3.29184
Sic
1
Log D
1.819
Sc 0
7
Sc 1
6
Sc 2
6
Type
Other ingredients
Alog P
1.819
Chi 0
5.69867
Chi 1
3.30806
Chi 2
2.30209
In Ch I
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+
Mol Wt
98.14499999999998
Pmi X
8.0939
Cas Id
14250-96-5
Energy
0.7
Sc 3 C
1
Sc 3 P
5
Smiles
C([H])([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C(=O)[H]
Zagreb
24
Chi 3 C
0.28867
Chi 3 P
1.47839
Chi V 0
4.77005
Chi V 1
2.4284
Chi V 2
1.47424
Kappa 1
7
Kappa 2
4.16666
Kappa 3
3.83999
Mol Log P
1.5416
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
30.997
Chi 3 Ch
0
Dipole X
0.35469
Dipole Y
0.92951
Dipole Z
-0.00012
Iac Mean
1.22104
In Ch Ikey
IDEYZABHVQLHAF-GQCTYLIASA-N
Is Chiral
0
Ob Score
81.98681.98605697
Suppress
0
Tcm Name
细香葱
Admet Bbb
0.135
Chi V 3 C
0.16666
Chi V 3 P
0.71199
Es Sum D O
9.826
Es Sum T N
0
E Adj Equ
33.0587
E Adj Mag
43.0196
Hba Count
1
Hbd Count
0
Iac Total
20.7578
Jurs Rasa
0.82064
Jurs Rncg
0.56476
Jurs Rncs
26.3835
Jurs Rpcg
1
Jurs Rpcs
35.9874
Jurs Rpsa
0.17935
Jurs Sasa
260.466
Jurs Tasa
213.751
Jurs Tpsa
46.7157
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
33.6456
Shadow Xz
25.0134
Shadow Yz
15.0285
Shadow Nu
2.71578
Tcm Name2
XI XIANG CONG
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/5810.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.99488
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.40999
Kappa 2 Am
3.59484
Kappa 3 Am
3.23466
Num Hdonors
0
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
2.76
Es Sum Dss C
0.821
Es Sum S Ch3
3.809
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.492
Jurs Dpsa 3
28.2918
Jurs Fnsa 1
0.86183
Jurs Fnsa 2
-0.45513
Jurs Fnsa 3
-0.0886
Jurs Fpsa 1
0.13816
Jurs Fpsa 2
0.02002
Jurs Fpsa 3
0.02002
Jurs Pnsa 1
224.479
Jurs Pnsa 2
-118.544
Jurs Pnsa 3
-23.076
Jurs Ppsa 1
35.9874
Jurs Ppsa 3
5.21573
Jurs Wnsa 1
58.4692
Jurs Wnsa 2
-30.8768
Jurs Wnsa 3
-6.01053
Jurs Wpsa 1
9.37351
Jurs Wpsa 3
1.35852
Num Pi Bonds
0
Tcm Name En
Chive-Iike
Admet Psa 2 D
17.3
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.948
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
1
Num H Donors
0
Admet Alog P98
1.819
Admet Ext Ppb
-2.32203
Drug Likeness
0.378
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
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
1.40881
Shadow Xyfrac
0.63169
Shadow Xzfrac
0.79669
Shadow Yzfrac
0.76628
Strain Energy
1.11
Es Count Ss Ch2
1
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
98.0732
Molecular Sasa
281.277
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.23398
Shadow Ylength
5.76808
Shadow Zlength
3.40011
Admet Bbb Level
1
Isomeric Smiles
CC/C=C(\C)/C=O
Molecular Savol
245.295
Molecule Weight
98.16
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.20022
Admet Solubility
-1.821
Canonical Smiles
CCC=C(C)C=O
Herb Alias Names
2-METHYL-2-PENTENAL14250-96-5623-36-9(E)-2-methylpent-2-enal(E)-2-Methyl-2-pentenal2-Pentenal, 2-methyl-2-Pentenal, 2-methyl-, (2E)-2-Methyl-3-ethylacroleinNSC 9464
Minimized Energy
-0.41
Molecular Weight
98.070
Molecular Volume
93.98
Molecular Weight
98.143
Num Macro Chains
0
Molecular Formula
C6H10O
Molecular Formula
C6H10O
Molecular Formula
C6H10O
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
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.327
Admet Ext Hepatotoxic
-8.29793
Admet Unknown Alog P98
0
Molecular Surface Area
134.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.154
Admet Ext Ppb Applicability#Md
9.12223
Fda Maximum Daily Dose (Fdamdd)
0.777
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2099
Admet Ext Ppb Applicability#Mdpvalue
0.994519
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
7.80948
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.014876
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.928872
Quantitative Estimate Of Drug Likeness（Qed）
0.378