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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38472
- Core Entity Id
- 65034
- Source Entity Count
- 1
- Preferred Name
- 1,4,7-tridecatriene
- Name En
- Pubchem Id
- 5322027
- Smiles Canonical
- CCCCCC=CCC=CCC=C
- Molecular Formula
- C13H22
- Molecular Weight
- 178.3190
- Inchikey
- BCEQUJFGDSSSKU-JCSVKFCRSA-N
- Inchi
- InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,7,9,12-13H,1,4-6,8,10-11H2,2H3/b9-7+,13-12+
- Isomeric Smiles
- CCCCC/C=C/C/C=C/CC=C
- Cas Id
- Ob Score
- Mol Logp
- 4.6453
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3750
- Polar Surface Area
- 0.0000
- Molecular Volume
- 178.3500
- Alogp
- 5.0220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,4,7-Tridecatriene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4,7-Tridecatriene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4,7-tridecatriene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4,7-tridecatriene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4,7-tridecatriene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4E,7E)-trideca-1,4,7-triene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT13L
Role
alias
Source
TCMBank
Preferred
No
Name
蜂斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG DOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Butterbur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4E,7E)-trideca-1,4,7-trieneAC1NT13L蜂斗菜FENG DOU CAIJapanese Butterbur
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001343
Npass
NPC68153
Tcmid
21600
Sym Map
SMIT17989
Pub Chem
5322027
Tcmbank
TCMBANKIN016966TCMBANKIN057460
Etcm Ingredient
1,4,7-Tridecatriene
Itcmdb Generated
ITX-INGREDIENT-B922A70E862EITX-INGREDIENT-EA81C446E61D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.77736
Jx
3.1576
Jy
3.1576
Bic
0.71088
Cic
0.92307
Phi
10.5468
Sic
0.75054
Log D
5.022
Sc 0
13
Sc 1
12
Sc 2
11
Type
Other ingredients
Alog P
5.022
Chi 0
9.77817
Chi 1
6.41421
Chi 2
4.18198
In Ch I
InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,7,9,12-13H,1,4-6,8,10-11H2,2H3/b9-7+,13-12+
Mol Wt
178.319
Pmi X
4.88096
Energy
-0.95
Sc 3 C
0
Sc 3 P
10
Smiles
CCCCCC=CCC=CCC=C
Zagreb
46
Chi 3 C
0
Chi 3 P
2.7071
Chi V 0
8.83649
Chi V 1
5.32326
Chi V 2
3.19867
Kappa 1
13
Kappa 2
12
Kappa 3
12
Mol Log P
4.645300000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
63.892
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.95176
In Ch Ikey
BCEQUJFGDSSSKU-JCSVKFCRSA-N
Is Chiral
0
Suppress
0
Tcm Name
蜂斗菜
Admet Bbb
1.398
Chi V 3 C
0
Chi V 3 P
1.88259
Es Sum D O
0
Es Sum T N
0
E Adj Equ
88.8118
E Adj Mag
98.1075
Hba Count
0
Hbd Count
0
Iac Total
33.3117
Jurs Rasa
1
Jurs Rncg
0.12441
Jurs Rncs
8.44405
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
432.815
Jurs Tasa
432.815
Jurs Tpsa
0
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
62.6728
Shadow Xz
52.4734
Shadow Yz
11.439
Shadow Nu
5.34628
Tcm Name2
FENG DOU CAI
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8527.mol2
Reference
6
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
12.22
Kappa 2 Am
11.22
Kappa 3 Am
11.22
Num Hdonors
0
Num Chains
1
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
3.659
Es Sum Dds N
0
Es Sum Ds Ch
10.797
Es Sum Dss C
0
Es Sum S Ch3
2.237
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-432.815
Jurs Dpsa 3
28.4119
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.8252
Jurs Fnsa 3
-0.06565
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
432.815
Jurs Pnsa 2
-357.158
Jurs Pnsa 3
-28.412
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
187.329
Jurs Wnsa 2
-154.583
Jurs Wnsa 3
-12.2971
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Japanese Butterbur
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
7.305
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
5.022
Admet Ext Ppb
-0.43628
Drug Likeness
0.375
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
5
Es Count Dss C
0
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
0
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.89033
Shadow Xyfrac
0.7525
Shadow Xzfrac
0.84859
Shadow Yzfrac
0.73429
Strain Energy
0
Es Count Ss Ch2
6
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
178.172
Molecular Sasa
440.253
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1822
Shadow Ylength
4.58059
Shadow Zlength
3.40089
Admet Bbb Level
0
Isomeric Smiles
CCCCC/C=C/C/C=C/CC=C
Molecular Savol
379.81
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.46362
Admet Solubility
-4.385
Canonical Smiles
CCCCCC=CCC=CCC=C
Minimized Energy
-0.95
Molecular Weight
178.170
Molecular Volume
178.35
Molecular Weight
178.314
Num Macro Chains
0
Molecular Formula
C13H22
Molecular Formula
C13H22
Molecular Formula
C13H22
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
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.333
Admet Ext Hepatotoxic
-13.5243
Admet Unknown Alog P98
0
Molecular Surface Area
238.46
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
8.84586
Fda Maximum Daily Dose (Fdamdd)
0.899
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2022
Admet Ext Ppb Applicability#Mdpvalue
0.998387
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.32342
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015098
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.779875
Quantitative Estimate Of Drug Likeness（Qed）
0.375