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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1855
- Core Entity Id
- 5249
- Source Entity Count
- 1
- Preferred Name
- 2-ethyl-1-decene
- Name En
- Pubchem Id
- 550798
- Smiles Canonical
- CCCCCCCCC(=C)CC
- Molecular Formula
- C12H24
- Molecular Weight
- 168.3240
- Inchikey
- KOGYHNNTUZDGRV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H24/c1-4-6-7-8-9-10-11-12(3)5-2/h3-11H2,1-2H3
- Isomeric Smiles
- CCCCCCCCC(=C)CC
- Cas Id
- Ob Score
- Mol Logp
- 4.7032
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3640
- Polar Surface Area
- 0.0000
- Molecular Volume
- 179.0400
- Alogp
- 5.4450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Ethyl-1-decene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-ethyl-1-decene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-ethyl-1-decene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Ethyl-1-decene #
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethyl-1-decene #
Role
alias
Source
itcmdb_public
Preferred
No
Name
71138-64-2
Role
alias
Source
HERB_v2
Preferred
No
Name
71138-64-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20338716
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20338716
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00020701
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00020701
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecane, 3-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecane, 3-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylene-undecane
Role
preferred
Source
ETCM_v2
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.
2-Ethyl-1-decene #71138-64-2DTXSID20338716NS00020701Undecane, 3-methylene-3-methylene-undecane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.
Herb
HBIN005605
Npass
NPC273390
Tcmid
38039
Pub Chem
550798
Tcmbank
TCMBANKIN010627TCMBANKIN027664
Etcm Ingredient
3-methylene-undecane
Itcmdb Generated
ITX-INGREDIENT-656971E406B6ITX-INGREDIENT-DB125EC48937
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.45082
Jx
2.95175
Jy
2.95175
Bic
0.68364
Cic
1.13413
Phi
8.64172
Sic
0.68364
Log D
5.445
Sc 0
12
Sc 1
11
Sc 2
11
Alog P
5.445
Chi 0
9.2342
Chi 1
5.80806
Chi 2
4.06986
In Ch I
InChI=1S/C12H24/c1-4-6-7-8-9-10-11-12(3)5-2/h3-11H2,1-2H3
Mol Wt
168.324
Pmi X
8.81335
Energy
-0.9
Sc 3 C
1
Sc 3 P
10
Smiles
CCCCCCCCC(=C)CC
Zagreb
44
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
2.7474
Chi V 0
8.86396
Chi V 1
5.47487
Chi V 2
3.62132
C Count
12
Kappa 1
12
Kappa 2
9.0909
Kappa 3
9
Mol Log P
4.703200000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
56.739
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.91829
In Ch Ikey
KOGYHNNTUZDGRV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鱼腥草
Admet Bbb
1.529
Chi V 3 C
0.17677
Chi V 3 P
2.38388
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.7686
E Adj Mag
98.1075
Hba Count
0
Hbd Count
0
Iac Total
33.0587
Jurs Rasa
1
Jurs Rncg
0.14457
Jurs Rncs
6.2852
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
397.069
Jurs Tasa
397.069
Jurs Tpsa
0
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
59.2236
Shadow Xz
45.604
Shadow Yz
14.2846
Shadow Nu
4.68595
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/3-methylene-undecane.mol2
Chi V 3 Ch
0
Dipole Mag
0
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
11.74
Kappa 2 Am
8.8331
Kappa 3 Am
8.73999
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
0
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
4.007
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.421
Es Sum S Ch3
4.456
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-397.069
Jurs Dpsa 3
23.4232
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.69014
Jurs Fnsa 3
-0.059
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
397.069
Jurs Pnsa 2
-274.031
Jurs Pnsa 3
-23.4232
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
157.664
Jurs Wnsa 2
-108.809
Jurs Wnsa 3
-9.30063
Jurs Wpsa 1
0
Jurs Wpsa 3
0
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
0
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
10.781
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
0
Num H Donors
0
Admet Alog P98
5.445
Admet Ext Ppb
0.154222
Drug Likeness
0.364
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
1
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
3.71198
Shadow Xyfrac
0.6741
Shadow Xzfrac
0.84166
Shadow Yzfrac
0.7619
Strain Energy
0.02
Es Count Ss Ch2
8
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
168.188
Molecular Sasa
420.858
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9342
Shadow Ylength
5.51359
Shadow Zlength
3.40041
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCC(=C)CC
Molecular Savol
356.392
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.03174
Admet Solubility
-4.756
Canonical Smiles
CCCCCCCCC(=C)CC
Herb Alias Names
Undecane, 3-methylene-71138-64-22-Ethyl-1-decene #DTXSID20338716NS00020701
Minimized Energy
-0.92
Molecular Weight
168.190
Molecular Volume
179.04
Molecular Weight
168.32 g/mol
Num Macro Chains
0
Molecular Formula
C12H24
Molecular Formula
C12H24
Molecular Formula
C12H24
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.661
Admet Ext Hepatotoxic
-9.2101
Admet Unknown Alog P98
0
Molecular Surface Area
233.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.48497
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.951
Admet Ext Ppb Applicability#Mdpvalue
0.978632
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.61362
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003275
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.651584
Quantitative Estimate Of Drug Likeness（Qed）
0.364