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Herb: 8Ingredient: 1Target: 5Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13698
- Core Entity Id
- 18396
- Source Entity Count
- 1
- Preferred Name
- Capillin
- Name En
- Pubchem Id
- 10321
- Smiles Canonical
- CC#CC#CC(=O)C1=CC=CC=C1
- Molecular Formula
- C12H8O
- Molecular Weight
- 168.1950
- Inchikey
- RAZOKRUZEQERLH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3
- Isomeric Smiles
- CC#CC#CC(=O)C1=CC=CC=C1
- Cas Id
- 495-74-9
- Ob Score
- 52.4397
- Mol Logp
- 1.8960
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3550
- Polar Surface Area
- 17.0700
- Molecular Volume
- 140.2800
- Alogp
- 3.3820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capillin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Capillin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
capillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Benzoyl-1,3-pentadiyne
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-2,4-hexadiyn-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-2,4-hexadiyn-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenyl-2,4-hexadiyn-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-phenylhexa-2,4-diyn-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-phenylhexa-2,4-diyn-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-phenylhexa-2,4-diyn-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-HEXADIYNOPHENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-HEXADIYNOPHENONE
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-HEXADIYNOPHENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Hexadiyn-1-one, 1-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Hexadiyn-1-one, 1-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Hexadiyn-1-one, 1-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Hexadiyn-1-one, 1-phenyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Hexadiynophenone, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
4-07-00-01354 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
495-74-9
Role
alias
Source
TCMBank
Preferred
No
Name
495-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
495-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
9JXZ3SJG0I
Role
alias
Source
HERB_v2
Preferred
No
Name
9JXZ3SJG0I
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L1UYH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5BPN
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006277108
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1865168
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1865168
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1865168
Role
alias
Source
TCMBank
Preferred
No
Name
C08398
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3369
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J1401
Role
alias
Source
TCMBank
Preferred
No
Name
Capillin
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90197812
Role
alias
Source
TCMBank
Preferred
No
Name
LS-74926
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 113499
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 113499
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-113499
Role
alias
Source
TCMBank
Preferred
No
Name
RAZOKRUZEQERLH-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9JXZ3SJG0I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9JXZ3SJG0I
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC1531096
Role
alias
Source
TCMBank
Preferred
No
Name
木茼蒿;黄蒿;茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU TONG HAO;HUANG HAO;YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marguerite ;Virgate Wormwood;Capillary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Benzoyl-1,3-pentadiyne1-Phenyl-2,4-hexadiyn-1-one1-phenylhexa-2,4-diyn-1-one2,4-HEXADIYNOPHENONE2,4-Hexadiyn-1-one, 1-phenyl-2,4-Hexadiyn-1-one, 1-phenyl- (9CI)2,4-Hexadiynophenone, 8CI4-07-00-01354 (Beilstein Handbook Reference)495-74-99JXZ3SJG0IAC1L1UYHAC1Q5BPNAKOS006277108BRN 1865168C08398CHEBI:3369CTK4J1401DTXSID90197812LS-74926NSC 113499NSC-113499RAZOKRUZEQERLH-UHFFFAOYSA-NUNII-9JXZ3SJG0IZINC1531096木茼蒿;黄蒿;茵陈蒿MU TONG HAO;HUANG HAO;YIN CHEN HAOMarguerite ;Virgate Wormwood;Capillary Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
495-74-9
Herb
HBIN019659
Npass
NPC180968
Tcmid
3122
Tcmsp
MOL008057
Sym Map
SMIT01321SMIT09391
Tcm Id
16471197585907
Pub Chem
10321
Tcmbank
TCMBANKIN046413TCMBANKIN055337
Etcm Ingredient
Capillin
Itcmdb Generated
ITX-INGREDIENT-941D212AF871ITX-INGREDIENT-D2BCD634D773
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.81507
Jx
2.78222
Jy
2.82252
Bic
0.6409
Cic
0.88536
Phi
3.36098
Sic
0.76073
Log D
3.382
Sc 0
13
Sc 1
13
Sc 2
15
Alog P
3.382
Chi 0
9.51866
Chi 1
6.34253
Chi 2
4.87115
In Ch I
InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3
Mol Wt
168.195
Pmi X
40.9586
Cas Id
495-74-9
Energy
34.41
Sc 3 C
2
Sc 3 P
17
Smiles
CC#CC#CC(=O)C1=CC=CC=C1
Zagreb
56
37 Flag
37
Chi 3 C
0.40236
Chi 3 P
3.71758
Chi V 0
7.29499
Chi V 1
3.8648
Chi V 2
2.32014
C Count
12
Kappa 1
11.0769
Kappa 2
6.45333
Kappa 3
4.15224
Mol Log P
1.896
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
53.665
Chi 3 Ch
0
Dipole X
-0.02435
Dipole Y
1.10185
Dipole Z
0.00064
Iac Mean
1.20091
In Ch Ikey
RAZOKRUZEQERLH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.43967603
Suppress
1
Tcm Name
木茼蒿;黄蒿;茵陈蒿
Admet Bbb
0.618
Chi V 3 C
0.13436
Chi V 3 P
1.3995
Es Sum D O
11.278
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
25.2191
Jurs Rasa
0.86308
Jurs Rncg
0.4046
Jurs Rncs
18.0345
Jurs Rpcg
0.88463
Jurs Rpcs
7.47815
Jurs Rpsa
0.13691
Jurs Sasa
387.298
Jurs Tasa
334.272
Jurs Tpsa
53.0262
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
58.0071
Shadow Xz
39.7526
Shadow Yz
20.5207
Shadow Nu
4.12685
Tcm Name2
MU TONG HAO;HUANG HAO;YIN CHEN HAO
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/capillin.mol2
Reference
1, 2, 4, 660
Chi V 3 Ch
0
Dipole Mag
1.10212
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
10.025
Kappa 1 Am
9.10082
Kappa 2 Am
4.80097
Kappa 3 Am
2.8506
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.934
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.604
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.192
Es Sum S Ch3
1.682
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-358.798
Jurs Dpsa 3
27.0602
Jurs Fnsa 1
0.9632
Jurs Fnsa 2
-0.6646
Jurs Fnsa 3
-0.06425
Jurs Fpsa 1
0.03679
Jurs Fpsa 2
0.00983
Jurs Fpsa 3
0.00562
Jurs Pnsa 1
373.048
Jurs Pnsa 2
-257.396
Jurs Pnsa 3
-24.8834
Jurs Ppsa 1
14.25
Jurs Ppsa 3
2.17682
Jurs Wnsa 1
144.481
Jurs Wnsa 2
-99.689
Jurs Wnsa 3
-9.63731
Jurs Wpsa 1
5.51902
Jurs Wpsa 3
0.84307
Num Pi Bonds
0
Tcm Name En
Marguerite ;Virgate Wormwood;Capillary Wormwood
Admet Psa 2 D
17.3
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
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
1
Num H Donors
0
Admet Alog P98
3.382
Admet Ext Ppb
2.29604
Drug Likeness
0.355
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
1
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
3.11002
Shadow Xyfrac
0.53665
Shadow Xzfrac
0.83255
Shadow Yzfrac
0.78347
Strain Energy
23.96
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
168.058
Molecular Sasa
370.876
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0374
Shadow Ylength
7.70013
Shadow Zlength
3.40147
Admet Bbb Level
1
Isomeric Smiles
CC#CC#CC(=O)C1=CC=CC=C1
Molecular Savol
328.203
Molecule Weight
168.195|168.2
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.32952
Admet Solubility
-3.694
Canonical Smiles
CC#CC#CC(=O)C1=CC=CC=C1
Herb Alias Names
1-phenylhexa-2,4-diyn-1-one495-74-92,4-HEXADIYNOPHENONE2,4-Hexadiyn-1-one, 1-phenyl-1-Phenyl-2,4-hexadiyn-1-one9JXZ3SJG0INSC 113499BRN 1865168UNII-9JXZ3SJG0I
Minimized Energy
10.45
Molecular Weight
168.060
Molecular Volume
140.28
Molecular Weight
168.19
Molecule Formula
C12H8O
Num Macro Chains
0
Molecular Formula
C12H8O
Molecular Formula
C12H8O
Molecular Formula
C12H8O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1321.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.198
Admet Ext Hepatotoxic
-4.10587
Admet Unknown Alog P98
0
Molecular Surface Area
191.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.117
Admet Ext Ppb Applicability#Md
7.91828
Fda Maximum Daily Dose (Fdamdd)
0.174
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1084
Admet Ext Ppb Applicability#Mdpvalue
0.999993
Molecular Fractional Polar Surface Area
0.089
Admet Ext Hepatotoxic Applicability#Md
6.88919
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.018061
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997277
Quantitative Estimate Of Drug Likeness（Qed）
0.355