Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27315
- Core Entity Id
- 33548
- Source Entity Count
- 1
- Preferred Name
- Neocapillene
- Name En
- Pubchem Id
- 5320055
- Smiles Canonical
- CCC#CC#CC1=CC=CC=C1
- Molecular Formula
- C12H10
- Molecular Weight
- 154.2120
- Inchikey
- BRCIUCONXSZSKN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2H2,1H3
- Isomeric Smiles
- CCC#CC#CC1=CC=CC=C1
- Cas Id
- 10508-66-4
- Ob Score
- 24.4501
- Mol Logp
- 2.4515
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5030
- Polar Surface Area
- 0.0000
- Molecular Volume
- 139.2500
- Alogp
- 3.9530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neocapillene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neocapillene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neocapillene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neocapillene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
neocapillene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-hexadiynylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-hexadiynylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-hexadiynylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-phenyl-1,3-hexadiyne
Role
alias
Source
TCMBank
Preferred
No
Name
1-phenyl-1,3-hexadiyne
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-phenyl-1,3-hexadiyne
Role
alias
Source
HERB_v2
Preferred
No
Name
10508-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
10508-66-4
Role
alias
Source
TCMBank
Preferred
No
Name
10508-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSZ01
Role
alias
Source
TCMBank
Preferred
No
Name
Hexa-1,3-diyn-1-ylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexa-1,3-diyn-1-ylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neocapillene
Role
alias
Source
TCMBank
Preferred
No
Name
hexa-1,3-diynyl-benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexa-1,3-diynylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
hexa-1,3-diynylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-hexadiynylbenzene1-phenyl-1,3-hexadiyne10508-66-4AC1NSZ01Hexa-1,3-diyn-1-ylbenzenehexa-1,3-diynyl-benzenehexa-1,3-diynylbenzene茵陈蒿YIN CHEN HAOCapiIIary Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
10508-66-4
Herb
HBIN036574
Npass
NPC124226
Tcmid
1534630729
Tcmsp
MOL008051
Sym Map
SMIT01528SMIT09385
Tcm Id
2382
Pub Chem
5320055
Tcmbank
TCMBANKIN013930TCMBANKIN056733
Etcm Ingredient
Neocapillene
Itcmdb Generated
ITX-INGREDIENT-D82D71BC6087ITX-INGREDIENT-1729FCA9F41E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.62581
Jx
2.67343
Jy
2.67343
Bic
0.61814
Cic
0.95914
Phi
3.55176
Sic
0.73245
Log D
3.953
Sc 0
12
Sc 1
12
Sc 2
13
Alog P
3.953
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,2H2,1H3
Mol Wt
154.212
Pmi X
14.1373
Cas Id
10508-66-4
Energy
53.25
Sc 3 C
1
Sc 3 P
14
Smiles
CCC#CC#CC1=CC=CC=C1
Zagreb
50
Chi 3 C
0.20412
Chi 3 P
3.19067
Chi V 0
7.09385
Chi V 1
3.97134
Chi V 2
2.27135
Kappa 1
10.0833
Kappa 2
6.50887
Kappa 3
4.59183
Mol Log P
2.4515
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.827
Chi 3 Ch
0
Dipole X
-0.10417
Dipole Y
-0.05003
Dipole Z
0.00005
Iac Mean
0.99403
In Ch Ikey
BRCIUCONXSZSKN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.45006399
Suppress
1
Tcm Name
茵陈蒿
Admet Bbb
1.068
Chi V 3 C
0.08333
Chi V 3 P
1.30829
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
21.8687
Jurs Rasa
1
Jurs Rncg
0.17925
Jurs Rncs
4.15633
Jurs Rpcg
0.78347
Jurs Rpcs
5.10918
Jurs Rpsa
0
Jurs Sasa
382.578
Jurs Tasa
382.578
Jurs Tpsa
0
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
54.8616
Shadow Xz
41.6731
Shadow Yz
15.3823
Shadow Nu
4.31371
Tcm Name2
YIN CHEN HAO
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/6180.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.11555
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
11.414
Kappa 1 Am
8.43671
Kappa 2 Am
5.05187
Kappa 3 Am
3.35272
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
9.859
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.016
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
2.011
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-296.111
Jurs Dpsa 3
17.5897
Jurs Fnsa 1
0.88699
Jurs Fnsa 2
-0.4421
Jurs Fnsa 3
-0.04487
Jurs Fpsa 1
0.113
Jurs Fpsa 2
0.00368
Jurs Fpsa 3
0.00111
Jurs Pnsa 1
339.344
Jurs Pnsa 2
-169.134
Jurs Pnsa 3
-17.1643
Jurs Ppsa 1
43.2332
Jurs Ppsa 3
0.4254
Jurs Wnsa 1
129.826
Jurs Wnsa 2
-64.7069
Jurs Wnsa 3
-6.56669
Jurs Wpsa 1
16.54
Jurs Wpsa 3
0.16275
Num Pi Bonds
0
Tcm Name En
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
4
Es Sum Ss Ch2
0.864
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
3.953
Admet Ext Ppb
0.67167
Drug Likeness
0.503
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
0
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
10
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
3.28892
Shadow Xyfrac
0.63693
Shadow Xzfrac
0.83483
Shadow Yzfrac
0.77037
Strain Energy
40.94
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
154.078
Molecular Sasa
370.282
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6742
Shadow Ylength
5.86973
Shadow Zlength
3.40174
Admet Bbb Level
0
Isomeric Smiles
CCC#CC#CC1=CC=CC=C1
Molecular Savol
324.716
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
-0.46171
Admet Solubility
-4.077
Canonical Smiles
CCC#CC#CC1=CC=CC=C1
Herb Alias Names
hexa-1,3-diynylbenzene1-phenyl-1,3-hexadiyne10508-66-41,3-hexadiynylbenzenehexa-1,3-diynyl-benzeneHexa-1,3-diyn-1-ylbenzene
Minimized Energy
12.31
Molecular Weight
154.080
Molecular Volume
139.25
Molecular Weight
154.21
Molecule Formula
C12H10
Num Macro Chains
0
Molecular Formula
C12H10
Molecular Formula
C12H10
Molecular Formula
C12H10
Num Rotatable Bonds
0
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
1528.0
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
-4.588
Admet Ext Hepatotoxic
-2.96215
Admet Unknown Alog P98
0
Molecular Surface Area
184.12
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
6.90528
Fda Maximum Daily Dose (Fdamdd)
0.074
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4196
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.82119
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.061125
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999995
Quantitative Estimate Of Drug Likeness（Qed）
0.503