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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27884
- Core Entity Id
- 34178
- Source Entity Count
- 1
- Preferred Name
- Norcapillene
- Name En
- Pubchem Id
- 10983572
- Smiles Canonical
- C#CC#CCc1ccccc1
- Molecular Formula
- C11H8
- Molecular Weight
- 140.1850
- Inchikey
- ACPMYIIORVILBG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3
- Isomeric Smiles
- CC#CC#CC1=CC=CC=C1
- Cas Id
- 4009-22-7
- Ob Score
- 38.0627
- Mol Logp
- 2.0614
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4840
- Polar Surface Area
- 0.0000
- Molecular Volume
- 118.6700
- Alogp
- 4.0030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norcapillene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Norcapillene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norcapillene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norcapillene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
茵陈蒿;狭叶青蒿;南茼蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO;XIA YE QING HAO;NAN TONG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Capillary Wormwood;Tarragon;South Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Penta-1,3-diyn-1-yl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Penta-1,3-diyn-1-yl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-pentadiynylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-pentadiynylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4009-22-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4009-22-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C17796
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17796
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81344
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81344
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00450687
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00450687
Role
alias
Source
HERB_v2
Preferred
No
Name
Penta-1,3-diynylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27155282
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27155282
Role
alias
Source
itcmdb_public
Preferred
No
Name
penta-1,3-diynyl-benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-pentadiynyl-benzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2,4-Pentadiynylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 2,4-pentadiynyl-
Role
alias
Source
TCMBank
Preferred
No
Name
norcapillene
Role
alias
Source
TCMBank
Preferred
No
Name
penta-1,3-diynylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
penta-2,4-diynylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
5-phenyl-1,3-pentadiyne
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-Pentadiynylbenzene #
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Pentadiynylbenzene, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
41268-41-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyldiacetylene
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81290
Role
alias
Source
HERB_v2
Preferred
No
Name
ZZGANZXITREHOP-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
penta-2,4-diyn-1-ylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茵陈蒿;狭叶青蒿;南茼蒿YIN CHEN HAO;XIA YE QING HAO;NAN TONG HAOCapillary Wormwood;Tarragon;South Chrysanthemum(Penta-1,3-diyn-1-yl)benzene1,3-pentadiynylbenzene4009-22-7C17796CHEBI:81344DTXSID00450687Penta-1,3-diynylbenzeneQ27155282penta-1,3-diynyl-benzene2,4-pentadiynyl-benzene茵陈Artemisia scopariaVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal2,4-PentadiynylbenzeneBenzene, 2,4-pentadiynyl-penta-2,4-diynylbenzene5-phenyl-1,3-pentadiyne2,4-Pentadiynylbenzene #2,4-Pentadiynylbenzene, 9CI41268-41-1BenzyldiacetyleneCHEBI:81290ZZGANZXITREHOP-UHFFFAOYSA-Npenta-2,4-diyn-1-ylbenzene
Cross References
Trusted external identifiers retained for this final record.
Cas
4009-22-741268-41-1
Herb
HBIN037308HBIN039123HBIN011876
Npass
NPC74384NPC221120
Tcmid
15715
Tcmsp
MOL008053MOL008055
Sym Map
SMIT09387SMIT09389
Tcm Id
7640
Pub Chem
10983572587245
Tcmbank
TCMBANKIN051991TCMBANKIN008528TCMBANKIN058668TCMBANKIN021700
Etcm Ingredient
2,4-pentadiynyl-benzene
Itcmdb Generated
ITX-INGREDIENT-C04A71C7DE2CITX-INGREDIENT-05EDEE1E7B3DITX-INGREDIENT-063C753CC0AB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.6033
Jy
2.6033
Bic
0.68235
Cic
0.61408
Phi
2.84517
Sic
0.82249
Log D
4.003
Sc 0
11
Sc 1
11
Sc 2
12
Type
Other ingredients
Alog P
4.003
Chi 0
7.94131
Chi 1
5.43185
Chi 2
3.99981
In Ch I
InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3
Mol Wt
140.185
Pmi X
18.9805
Cas Id
4009-22-7
Energy
31.47
Sc 3 C
1
Sc 3 P
13
Smiles
c1([H])c([H])c(C([H])([H])C#CC#C[H])c([H])c([H])c1[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.94067
Chi V 0
6.1712
Chi V 1
3.40646
Chi V 2
2.10848
C Count
11
Kappa 1
9.0909
Kappa 2
5.625
Kappa 3
3.78698
Mol Log P
2.0614
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.326
Chi 3 Ch
0
Dipole X
0.13827
Dipole Y
-0.49686
Dipole Z
-0.00002
Iac Mean
0.98194
In Ch Ikey
ACPMYIIORVILBG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.0627357638.06273576;15.34510979
Suppress
0
Tcm Name
茵陈蒿;狭叶青蒿;南茼蒿
Admet Bbb
1.083
Chi V 3 C
0.11785
Chi V 3 P
1.29589
Es Sum D O
0
Es Sum T N
0
E Adj Equ
86.9518
E Adj Mag
110.039
Hba Count
0
Hbd Count
0
Iac Total
18.6569
Jurs Rasa
1
Jurs Rncg
0.18818
Jurs Rncs
13.6355
Jurs Rpcg
1
Jurs Rpcs
32.8476
Jurs Rpsa
0
Jurs Sasa
342.726
Jurs Tasa
342.726
Jurs Tpsa
0
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
48.9769
Shadow Xz
34.9134
Shadow Yz
16.7116
Shadow Nu
3.63026
Tcm Name2
YIN CHEN HAO;XIA YE QING HAO;NAN TONG HAO
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/6362.mol2
Reference
21521
Chi V 3 Ch
0
Dipole Mag
0.51573
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
4.969
Es Sum Ts C
7.716
Kappa 1 Am
7.44706
Kappa 2 Am
4.20259
Kappa 3 Am
2.60686
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
10.035
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.204
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.031
Jurs Dpsa 3
21.2878
Jurs Fnsa 1
0.90415
Jurs Fnsa 2
-0.50843
Jurs Fnsa 3
-0.05876
Jurs Fpsa 1
0.09584
Jurs Fpsa 2
0.00335
Jurs Fpsa 3
0.00335
Jurs Pnsa 1
309.878
Jurs Pnsa 2
-174.251
Jurs Pnsa 3
-20.1377
Jurs Ppsa 1
32.8476
Jurs Ppsa 3
1.15016
Jurs Wnsa 1
106.203
Jurs Wnsa 2
-59.7202
Jurs Wnsa 3
-6.90169
Jurs Wpsa 1
11.2577
Jurs Wpsa 3
0.39419
Num Pi Bonds
0
Tcm Name En
Capillary Wormwood;Tarragon;South Chrysanthemum
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
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
1
Es Count Ts C
3
Es Sum Ss Ch2
0.741
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
4.003
Admet Ext Ppb
1.08172
Drug Likeness
0.484
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
0
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
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.6407
Shadow Xyfrac
0.61974
Shadow Xzfrac
0.83154
Shadow Yzfrac
0.76767
Strain Energy
25.93
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
140.063
Molecular Sasa
348.182
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3459
Shadow Ylength
6.40109
Shadow Zlength
3.40083
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
0
Isomeric Smiles
CC#CC#CC1=CC=CC=C1
Molecular Savol
309.528
Molecule Weight
140.19
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.037193
Admet Solubility
-4.061
Canonical Smiles
CC#CC#CC1=CC=CC=C1
Herb Alias Names
1,3-pentadiynylbenzene4009-22-7Penta-1,3-diynylbenzenepenta-1,3-diynyl-benzene(Penta-1,3-diyn-1-yl)benzeneCHEBI:81344DTXSID00450687C17796Q27155282
Minimized Energy
5.54
Molecular Weight
140.060
Molecular Volume
118.67
Molecular Weight
140.181
Num Macro Chains
0
Molecular Formula
C11H8
Molecular Formula
C11H8
Molecular Formula
C11H8
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.001
Admet Ext Hepatotoxic
-4.36929
Admet Unknown Alog P98
0
Molecular Surface Area
163.09
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
6.38384
Fda Maximum Daily Dose (Fdamdd)
0.092
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.32474
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.33091
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.655717
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.522