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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2276
- Core Entity Id
- 5718
- Source Entity Count
- 1
- Preferred Name
- 2-octenal,2-butyl-
- Name En
- Pubchem Id
- 5362697
- Smiles Canonical
- CCCCC/C=C(\C=O)CCCC
- Molecular Formula
- C12H22O
- Molecular Weight
- 182.3070
- Inchikey
- LYGMPIZYNJGJKP-BENRWUELSA-N
- Inchi
- InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-
- Isomeric Smiles
- CCCCC/C=C(/CCCC)\C=O
- Cas Id
- 13019-16-4
- Ob Score
- 18.4327
- Mol Logp
- 3.8822
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3160
- Polar Surface Area
- 17.0700
- Molecular Volume
- 181.7800
- Alogp
- 4.5570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Octenal, 2-Butyl-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Octenal,2-butyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Octenal,2-butyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-octenal,2-butyl-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-octenal,2-butyl-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-2-butyloct-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-2-butyloct-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
13019-16-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
13019-16-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTYL-2-OCTENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTYL-2-OCTENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butyl-2-octenal, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butyl-2-octenal, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butyloct-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butyloct-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexylidenehexanal, Z-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexylidenehexanal, Z-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octenal, 2-butyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octenal, 2-butyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Octenal, 2-butyl-, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octenal, 2-butyl-, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
99915-14-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
99915-14-7
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA no. 4616, Z-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA no. 4616, Z-
Role
alias
Source
HERB_v2
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Octenal, 2-Butyl-2-Octenal,2-butyl白前Cynanchum stauntonii(Z)-2-butyloct-2-enal13019-16-42-BUTYL-2-OCTENAL2-Butyl-2-octenal, (2Z)-2-Butyloct-2-enal2-Hexylidenehexanal, Z-2-Octenal, 2-butyl-, (Z)-99915-14-7FEMA no. 4616, Z-9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
13019-16-4
Herb
HBIN006225
Npass
NPC74308
Tcmsp
MOL012462
Sym Map
SMIT13211
Pub Chem
5362697
Tcmbank
TCMBANKIN035649TCMBANKIN035912
Etcm Ingredient
2-Octenal,2-butyl
Itcmdb Generated
ITX-INGREDIENT-575544D1AA1AITX-INGREDIENT-EF9C68453FBE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
3.54772
Jy
3.5938
Bic
0.79503
Cic
0.67345
Phi
9.06659
Sic
0.818
Log D
4.557
Sc 0
13
Sc 1
12
Sc 2
12
Type
Other ingredients
Alog P
4.557
Chi 0
9.94131
Chi 1
6.34606
Chi 2
4.26583
In Ch I
InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-
Mol Wt
182.307
Pmi X
24.3712
Cas Id
13019-16-4
Energy
2.43
Sc 3 C
1
Sc 3 P
12
Smiles
C([H])(=O)\C(\C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
3.0092
Chi V 0
9.01269
Chi V 1
5.48906
Chi V 2
3.49622
C Count
12
Kappa 1
13
Kappa 2
10.0833
Kappa 3
8.33333
Mol Log P
3.882200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
58.603
Chi 3 Ch
0
Dipole X
-1.11409
Dipole Y
-0.71441
Dipole Z
-0.00053
Iac Mean
1.09708
In Ch Ikey
LYGMPIZYNJGJKP-BENRWUELSA-N
Is Chiral
0
Ob Score
18.4327443618.433
Suppress
0
Tcm Name
白前
Admet Bbb
0.981
Chi V 3 C
0.11785
Chi V 3 P
2.18458
Es Sum D O
10.606
Es Sum T N
0
E Adj Equ
93.6032
E Adj Mag
110.039
Hba Count
1
Hbd Count
0
Iac Total
38.3979
Jurs Rasa
0.90236
Jurs Rncg
0.35377
Jurs Rncs
14.0249
Jurs Rpcg
1
Jurs Rpcs
25.3603
Jurs Rpsa
0.09763
Jurs Sasa
406.039
Jurs Tasa
366.395
Jurs Tpsa
39.6441
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
62.6717
Shadow Xz
45.6905
Shadow Yz
17.0638
Shadow Nu
4.69031
Tcm Name2
Cynanchum stauntonii
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/2-Octenal,2-butyl.mol2
Chi V 3 Ch
0
Dipole Mag
1.32346
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
12.41
Kappa 2 Am
9.49764
Kappa 3 Am
7.76056
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
3.124
Es Sum Dss C
0.998
Es Sum S Ch3
4.348
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-355.319
Jurs Dpsa 3
34.5886
Jurs Fnsa 1
0.93754
Jurs Fnsa 2
-0.79037
Jurs Fnsa 3
-0.07612
Jurs Fpsa 1
0.06245
Jurs Fpsa 2
0.00906
Jurs Fpsa 3
0.00906
Jurs Pnsa 1
380.679
Jurs Pnsa 2
-320.919
Jurs Pnsa 3
-30.9059
Jurs Ppsa 1
25.3603
Jurs Ppsa 3
3.68265
Jurs Wnsa 1
154.571
Jurs Wnsa 2
-130.306
Jurs Wnsa 3
-12.549
Jurs Wpsa 1
10.2973
Jurs Wpsa 3
1.4953
Num Pi Bonds
0
Tcm Name En
Cynanchum stauntonii
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
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
8.089
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
4.557
Admet Ext Ppb
0.636268
Drug Likeness
0.316
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
22
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.36954
Shadow Xyfrac
0.60113
Shadow Xzfrac
0.84236
Shadow Yzfrac
0.76767
Strain Energy
1.3
Es Count Ss Ch2
7
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
182.167
Molecular Sasa
429.956
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9501
Shadow Ylength
6.53633
Shadow Zlength
3.40065
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCC/C=C(/CCCC)\C=O
Molecular Savol
368.365
Molecule Weight
182.34
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.688465
Admet Solubility
-4.048
Canonical Smiles
CCCCCC=C(CCCC)C=O
Herb Alias Names
2-Butyloct-2-enal(Z)-2-butyloct-2-enal13019-16-42-BUTYL-2-OCTENAL2-Octenal, 2-butyl-99915-14-72-Hexylidenehexanal, Z-2-Butyl-2-octenal, (2Z)-2-Octenal, 2-butyl-, (Z)-FEMA no. 4616, Z-
Minimized Energy
1.13
Molecular Weight
182.170
Molecular Volume
181.78
Molecular Weight
182.302
Num Macro Chains
0
Molecular Formula
C12H22O
Molecular Formula
C12H22O
Molecular Formula
C12H22O
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.228
Admet Ext Hepatotoxic
-9.38242
Admet Unknown Alog P98
0
Molecular Surface Area
239.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.101
Admet Ext Ppb Applicability#Md
10.169
Fda Maximum Daily Dose (Fdamdd)
0.059
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4139
Admet Ext Ppb Applicability#Mdpvalue
0.859249
Molecular Fractional Polar Surface Area
0.071
Admet Ext Hepatotoxic Applicability#Md
8.97549
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001182
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.469389
Quantitative Estimate Of Drug Likeness（Qed）
0.316