Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9854
- Core Entity Id
- 14121
- Source Entity Count
- 1
- Preferred Name
- Capillene
- Name En
- Pubchem Id
- 3083613
- Smiles Canonical
- CC#CC#CCC1=CC=CC=C1
- Molecular Formula
- C12H10
- Molecular Weight
- 154.2120
- Inchikey
- WXQYRBLGGSLJHA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3
- Isomeric Smiles
- CC#CC#CCC1=CC=CC=C1
- Cas Id
- Ob Score
- 47.1922
- Mol Logp
- 2.2558
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5440
- Polar Surface Area
- 0.0000
- Molecular Volume
- 137.1900
- Alogp
- 3.8300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agropyrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agropyrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Agropyrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agropyrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capillen (e)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capillen (e)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Capillene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capillene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capillene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
黄蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate Wormwood ;CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E)-1-Phenyl-2,4-hexadiene
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E)-hexa-2,4-dien-1-ylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,4E)-1-Phenyl-2,4-hexadiene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-2,4-hexadiyne
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenyl-2,4-hexadiyne
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Hexadiynyl-Benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Hexadiynyl-Benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
520-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
520-74-1
Role
alias
Source
HERB_v2
Preferred
No
Name
520-74-1
Role
alias
Source
TCMBank
Preferred
No
Name
72485-51-9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O57K5
Role
alias
Source
TCMBank
Preferred
No
Name
Agropyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
Agropyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 2,4-hexadiynyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 2,4-hexadiynyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 2,4-hexadiynyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Capillen
Role
alias
Source
HERB_v2
Preferred
No
Name
Capillen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capillene
Role
alias
Source
TCMBank
Preferred
No
Name
Capillene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capillene
Role
alias
Source
HERB_v2
Preferred
No
Name
Capilline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capilline
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexa-2,4-diyn-1-ylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexa-2,4-diyn-1-ylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC136789494
Role
alias
Source
TCMBank
Preferred
No
Name
[(2E,4E)-hexa-2,4-dienyl]benzene
Role
alias
Source
TCMBank
Preferred
No
Name
agropyrene
Role
alias
Source
TCMBank
Preferred
No
Name
hexa-2,4-diynylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
hexa-2,4-diynylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
hexa-2,4-diynylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AgropyreneCapillen (e)黄蒿HUANG HAOVirgate WormwoodVirgate Wormwood ;CapiIIary Wormwood(2E,4E)-1-Phenyl-2,4-hexadiene(2E,4E)-hexa-2,4-dien-1-ylbenzene(2Z,4E)-1-Phenyl-2,4-hexadiene1-Phenyl-2,4-hexadiyne2,4-Hexadiynyl-Benzene520-74-172485-51-9AC1O57K5Benzene, 2,4-hexadiynyl-CapillenCapillineHexa-2,4-diyn-1-ylbenzeneZINC136789494[(2E,4E)-hexa-2,4-dienyl]benzenehexa-2,4-diynylbenzene
Cross References
Trusted external identifiers retained for this final record.
Cas
520-74-1
Herb
HBIN014914HBIN019657HBIN019658
Npass
NPC162737NPC225221
Tcmid
3121764
Tcmsp
MOL008052
Sym Map
SMIT01320SMIT09386
Tcm Id
196845908
Pub Chem
3083613
Tcmbank
TCMBANKIN045641TCMBANKIN055017TCMBANKIN055336TCMBANKIN058669TCMBANKIN060620
Etcm Ingredient
AgropyreneCapillen (e)
Itcmdb Generated
ITX-INGREDIENT-1900DC3B7B3FITX-INGREDIENT-3B7131371A55ITX-INGREDIENT-421E5CD08D9EITX-INGREDIENT-A71A56B9AC64ITX-INGREDIENT-D6F981EDD77F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.855383.02205
Jx
2.467942.54072
Jy
2.467942.54072
Bic
0.672180.72472
Cic
0.56290.72957
Phi
3.551763.73842
Sic
0.796490.84298
Log D
3.833.953
Sc 0
12
Sc 1
12
Sc 2
13
Alog P
3.833.953
Chi 0
8.64841
Chi 1
5.93185
Chi 2
4.35337
In Ch I
InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3
Mol Wt
154.212
Pmi X
19.769121.608
Energy
30.2439.02
Sc 3 C
1
Sc 3 P
14
Smiles
CC#CC#CCC1=CC=CC=C1CCC#CC#CC1=CC=CC=C1c1([H])c([H])c(C([H])([H])C#CC#CC([H])([H])[H])c([H])c([H])c1[H]c1([H])c([H])c(C([H])([H])\C([H])=C([H])\C#CC([H])([H])[H])c([H])c([H])c1[H]
Zagreb
50
Chi 3 C
0.20412
Chi 3 P
3.19067
Chi V 0
7.093857.24855
Chi V 1
3.867784.04449
Chi V 2
2.339152.48642
Kappa 1
10.0833
Kappa 2
6.50887
Kappa 3
4.59183
Mol Log P
2.255800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.82754.582
Chi 3 Ch
0
Dipole X
00.09959
Dipole Y
-0.513060
Dipole Z
-0.000010.00012
Iac Mean
0.994031
In Ch Ikey
WXQYRBLGGSLJHA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.19217569
Suppress
1
Tcm Name
黄蒿黄蒿;茵陈蒿
Admet Bbb
1.031.068
Chi V 3 C
0.11785
Chi V 3 P
1.411221.5419
Es Sum D O
0
Es Sum T N
0
E Adj Equ
98.1059
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
21.868724
Jurs Rasa
1
Jurs Rncg
0.163370.16898
Jurs Rncs
4.380114.48969
Jurs Rpcg
01
Jurs Rpcs
033.3306
Jurs Rpsa
0
Jurs Sasa
374.366374.849
Jurs Tasa
374.366374.849
Jurs Tpsa
0
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
54.454654.6857
Shadow Xz
39.244639.7227
Shadow Yz
16.134717.4795
Shadow Nu
4.05164.12237
Tcm Name2
HUANG HAOHUANG HAO;YIN CHEN HAO
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/1157.mol2/TCM_database/2003_3d_all/234.mol2/TCM_database/2007_3d_all/03121.mol2
Reference
2, 6, 6606, 660
Chi V 3 Ch
0
Dipole Mag
00.52262
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
11.1895.705
Kappa 1 Am
8.436718.61505
Kappa 2 Am
5.051875.20728
Kappa 3 Am
3.352723.48247
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.16210.356
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.2381.325
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
03.971
Es Sum Dss C
0
Es Sum S Ch3
1.7881.84
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-308.187-374.366
Jurs Dpsa 3
16.233617.0308
Jurs Fnsa 1
0.911081
Jurs Fnsa 2
-0.4986-0.62371
Jurs Fnsa 3
-0.0402-0.0455
Jurs Fpsa 1
00.08891
Jurs Fpsa 2
00.00311
Jurs Fpsa 3
00.00311
Jurs Pnsa 1
341.518374.366
Jurs Pnsa 2
-186.897-233.493
Jurs Pnsa 3
-15.0666-17.0308
Jurs Ppsa 1
033.3306
Jurs Ppsa 3
01.16708
Jurs Wnsa 1
128.018140.15
Jurs Wnsa 2
-70.058-87.4119
Jurs Wnsa 3
-5.64769-6.37575
Jurs Wpsa 1
012.4939
Jurs Wpsa 3
00.43748
Num Pi Bonds
0
Tcm Name En
Virgate WormwoodVirgate Wormwood Virgate Wormwood ;CapiIIary Wormwood
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
24
Es Sum Ss Ch2
0.7870.967
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
3.833.953
Admet Ext Ppb
1.286091.82314
Drug Likeness
0.544
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
02
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
1012
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.910983.02983
Shadow Xyfrac
0.592820.63632
Shadow Xzfrac
0.832550.83735
Shadow Yzfrac
0.763880.78114
Strain Energy
28.0930.96
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
154.078156.094
Molecular Sasa
370.282374.203
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.779914.0245
Shadow Ylength
6.210266.57742
Shadow Zlength
3.40113.40204
Admet Bbb Level
0
Isomeric Smiles
CC#CC#CCC1=CC=CC=C1
Molecular Savol
324.716328.502
Molecule Weight
154.211|154.22
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.3198942.09143
Admet Solubility
-3.97-4.077
Canonical Smiles
CC#CC#CCC1=CC=CC=C1
Herb Alias Names
CapilleneBenzene, 2,4-hexadiynyl-520-74-1hexa-2,4-diynylbenzeneCapillenHexa-2,4-diyn-1-ylbenzeneCapilline2,4-Hexadiynyl-Benzene1-Phenyl-2,4-hexadiyne
Minimized Energy
2.158.06
Molecular Weight
154.080156.090
Molecular Volume
137.19139.94
Molecular Weight
154.208154.21154.21 g/mol156.224
Molecule Formula
C12H10
Num Macro Chains
0
Molecular Formula
C12H10C12H12
Molecular Formula
C12H10C12H12
Molecular Formula
C12H10
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1320.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.375-4.557
Admet Ext Hepatotoxic
-4.77021-5.2565
Admet Unknown Alog P98
0
Molecular Surface Area
184.95188.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
23
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
6.354877.70486
Fda Maximum Daily Dose (Fdamdd)
0.0810.135
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.249919.00494
Admet Ext Ppb Applicability#Mdpvalue
0.9999991
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.325067.75333
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.3891380.684106
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.9388231
Quantitative Estimate Of Drug Likeness（Qed）
0.5440.577