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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13281
- Core Entity Id
- 17930
- Source Entity Count
- 1
- Preferred Name
- C08464
- Name En
- Pubchem Id
- 441552
- Smiles Canonical
- CC#CC#CC#CC#CC#CC=C
- Molecular Formula
- C13H6
- Molecular Weight
- 162.1910
- Inchikey
- KKBHBCOJHHCOCL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
- Isomeric Smiles
- CC#CC#CC#CC#CC#CC=C
- Cas Id
- 2060-59-5
- Ob Score
- 37.1415
- Mol Logp
- 1.2093
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4700
- Polar Surface Area
- 0.0000
- Molecular Volume
- 148.1700
- Alogp
- 4.3010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
C08464
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C08464
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C08464
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
C08464
Role
preferred
Source
TCMBank
Preferred
Yes
Name
0W1JQG9623
Role
alias
Source
itcmdb_public
Preferred
No
Name
0W1JQG9623
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Tridecen-3,5,7,9,11-pentayne
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Tridecen-3,5,7,9,11-pentayne
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Tridecen-3,5,7,9,11-pentayne
Role
alias
Source
TCMBank
Preferred
No
Name
1-Tridecene-3,5,7,9,11-pentayne
Role
alias
Source
TCMBank
Preferred
No
Name
1-Tridecene-3,5,7,9,11-pentayne
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Tridecene-3,5,7,9,11-pentayne
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Tridecene-3,5,7,9,11-pentyne
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Tridecene-3,5,7,9,11-pentyne
Role
alias
Source
TCMBank
Preferred
No
Name
1-Tridecene-3,5,7,9,11-pentyne
Role
alias
Source
HERB_v2
Preferred
No
Name
2060-59-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2060-59-5
Role
alias
Source
TCMBank
Preferred
No
Name
2060-59-5
Role
alias
Source
HERB_v2
Preferred
No
Name
PENTAYNEENE
Role
alias
Source
HERB_v2
Preferred
No
Name
PENTAYNEENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tridec-1-ene-3,5,7,9,11-pentayne
Role
alias
Source
TCMBank
Preferred
No
Name
Tridec-1-ene-3,5,7,9,11-pentayne
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridec-1-ene-3,5,7,9,11-pentayne
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0W1JQG9623
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0W1JQG9623
Role
alias
Source
itcmdb_public
Preferred
No
Name
VINYLPENTAACETYLENE
Role
alias
Source
HERB_v2
Preferred
No
Name
VINYLPENTAACETYLENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
tridec-1-en-3,5,7,9,11-pentayne
Role
alias
Source
HERB_v2
Preferred
No
Name
tridec-1-en-3,5,7,9,11-pentayne
Role
alias
Source
TCMBank
Preferred
No
Name
tridec-1-en-3,5,7,9,11-pentayne
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Tridecene-3,5,7,9,11-Pentyne
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
蓖麻根;红头草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI MA GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Castorbean Root;Malay Blumea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
0W1JQG96231-Tridecen-3,5,7,9,11-pentayne1-Tridecene-3,5,7,9,11-pentayne1-Tridecene-3,5,7,9,11-pentyne2060-59-5PENTAYNEENETridec-1-ene-3,5,7,9,11-pentayneUNII-0W1JQG9623VINYLPENTAACETYLENEtridec-1-en-3,5,7,9,11-pentayne蓖麻根;红头草BI MA GENCastorbean Root;Malay Blumea
Cross References
Trusted external identifiers retained for this final record.
Cas
2060-59-5
Herb
HBIN003358HBIN019202
Npass
NPC21806
Tcmid
21606
Tcmsp
MOL002727
Sym Map
SMIT04917SMIT17995
Pub Chem
441552
Tcmbank
TCMBANKIN058661TCMBANKIN054269
Itcmdb Generated
ITX-INGREDIENT-0C62CEE35980
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.85428
Jx
4.11391
Jy
4.11391
Bic
0.40991
Cic
1.84615
Phi
7.73473
Sic
0.50109
Log D
4.301
Sc 0
13
Sc 1
12
Sc 2
11
Type
Other ingredients
Alog P
4.301
Chi 0
9.77817
Chi 1
6.41421
Chi 2
4.18198
In Ch I
InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
Mol Wt
162.191
Pmi X
1.70687
Cas Id
2060-59-5
Energy
72.94
Sc 3 C
0
Sc 3 P
10
Smiles
CC#CC#CC#CC#CC#CC=C
Zagreb
46
Chi 3 C
0
Chi 3 P
2.7071
Chi V 0
7.28445
Chi V 1
3.44692
Chi V 2
1.59846
Kappa 1
13
Kappa 2
12
Kappa 3
12
Mol Log P
1.2093
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
58.466
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
0.89974
In Ch Ikey
KKBHBCOJHHCOCL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.1415479637.14154837.142
Suppress
0
Tcm Name
蓖麻根;红头草
Admet Bbb
1.175
Chi V 3 C
0
Chi V 3 P
0.73673
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
17.0951
Jurs Rasa
1
Jurs Rncg
0.31875
Jurs Rncs
8.77662
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
468.802
Jurs Tasa
468.802
Jurs Tpsa
0
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
63.8929
Shadow Xz
59.8732
Shadow Yz
10.968
Shadow Nu
6.10112
Tcm Name2
BI MA GEN
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8531.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
25.4
Kappa 1 Am
10.54
Kappa 2 Am
9.53999
Kappa 3 Am
9.53999
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
3.413
Es Sum Dds N
0
Es Sum Ds Ch
1.47
Es Sum Dss C
0
Es Sum S Ch3
1.715
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-468.802
Jurs Dpsa 3
11.9434
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.29003
Jurs Fnsa 3
-0.02548
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
468.802
Jurs Pnsa 2
-135.964
Jurs Pnsa 3
-11.9434
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
219.776
Jurs Wnsa 2
-63.7401
Jurs Wnsa 3
-5.59909
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Castorbean Root;Malay Blumea
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
10
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
0
Num H Donors
0
Admet Alog P98
4.301
Admet Ext Ppb
1.15012
Drug Likeness
0.47
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
1
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
6
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
6.19837
Shadow Xyfrac
0.69188
Shadow Xzfrac
0.84722
Shadow Yzfrac
0.72463
Strain Energy
5.83
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
162.047
Molecular Sasa
401.264
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.7646
Shadow Ylength
4.44726
Shadow Zlength
3.40339
Admet Bbb Level
0
Isomeric Smiles
CC#CC#CC#CC#CC#CC=C
Molecular Savol
354.021
Molecule Weight
162.19
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.034189
Admet Solubility
-4.042
Canonical Smiles
CC#CC#CC#CC#CC#CC=C
Herb Alias Names
1-Tridecene-3,5,7,9,11-pentayne2060-59-5UNII-0W1JQG9623Tridec-1-ene-3,5,7,9,11-pentayne0W1JQG96231-Tridecen-3,5,7,9,11-pentaynetridec-1-en-3,5,7,9,11-pentaynePENTAYNEENEVINYLPENTAACETYLENE1-Tridecene-3,5,7,9,11-pentyne
Minimized Energy
67.11
Molecular Volume
148.17
Molecular Weight
162.19 g/mol
Num Macro Chains
0
Molecular Formula
C13H6
Molecular Formula
C13H6
Num Rotatable Bonds
0
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
5
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.187
Admet Ext Hepatotoxic
-2.84325
Admet Unknown Alog P98
0
Molecular Surface Area
206.15
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.14518
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6642
Admet Ext Ppb Applicability#Mdpvalue
0.993978
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.83626
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000668
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997867