Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 4Herb: 12Ingredient: 1Meta-analysis: 2Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17394
- Core Entity Id
- 22502
- Source Entity Count
- 1
- Preferred Name
- Diphencyprone
- Name En
- Pubchem Id
- 65057
- Smiles Canonical
- C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
- Molecular Formula
- C15H10O
- Molecular Weight
- 206.2440
- Inchikey
- HCIBTBXNLVOFER-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
- Cas Id
- 886-38-4
- Ob Score
- 103.2547
- Mol Logp
- 3.2564
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6290
- Polar Surface Area
- 17.0700
- Molecular Volume
- 164.6300
- Alogp
- 3.3010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diphencyprone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diphencyprone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diphencyprone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-Diphenylcyclopropen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Diphenylcyclopropen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Diphenylcycloprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Diphenylcycloprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Diphenylcycloprop-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Diphenylcycloprop-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Diphenylcyclopropenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Diphenylcyclopropenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclopropen-1-one, 2,3-diphenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclopropen-1-one, 2,3-diphenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
886-38-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
886-38-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopropenone, diphenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopropenone, diphenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
DPCP
Role
alias
Source
HERB_v2
Preferred
No
Name
DPCP
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diphenylcyclopropenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Diphenylcyclopropenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diphencyprone;2,3-diphenyl-2-cyclopropen-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-Diphenyl-2-cyclopropen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Diphenyl-2-cyclopropen-1-one, 99% dry weight, may contain up to 5% water 1g
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-diphenyl-cycloprop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyclopropen-1-one, 2,3-diphenyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyclopropen-1-one,3-diphenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-019767
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L22HV
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20al56
Role
alias
Source
TCMBank
Preferred
No
Name
AD-310/30361065
Role
alias
Source
TCMBank
Preferred
No
Name
AK159241
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005257686
Role
alias
Source
TCMBank
Preferred
No
Name
AX8125871
Role
alias
Source
TCMBank
Preferred
No
Name
BBL007727
Role
alias
Source
TCMBank
Preferred
No
Name
BG01516108
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-886-38-4
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-55613
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:53074
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1373467
Role
alias
Source
TCMBank
Preferred
No
Name
CPD000449319
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J1964
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopropenone, 2,3-diphenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopropenone, diphenyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopropenone,3-diphenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
D02XXT
Role
alias
Source
TCMBank
Preferred
No
Name
DB12173
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_26545
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_46545
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_81708
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2046545
Role
alias
Source
TCMBank
Preferred
No
Name
Diphenylcyclopropenone, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Diphenylcyclopropenone, purum, >=98.0% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 212-948-4
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:113236
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0625256
Role
alias
Source
TCMBank
Preferred
No
Name
GEO-01240
Role
alias
Source
TCMBank
Preferred
No
Name
HCIBTBXNLVOFER-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2051I09
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2231A10
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3393I09
Role
alias
Source
TCMBank
Preferred
No
Name
HMS547D03
Role
alias
Source
TCMBank
Preferred
No
Name
I14-48040
Role
alias
Source
TCMBank
Preferred
No
Name
I7G14NW5EC
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10
Role
alias
Source
TCMBank
Preferred
No
Name
KB-87826
Role
alias
Source
TCMBank
Preferred
No
Name
KM2694
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00001966
Role
alias
Source
TCMBank
Preferred
No
Name
LS-58814
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6674594079
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001311
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000758252
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001424007
Role
alias
Source
TCMBank
Preferred
No
Name
Maybridge1_002005
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-762-066
Role
alias
Source
TCMBank
Preferred
No
Name
NC00029
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00166113-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00166113-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00166113-04
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-57541
Role
alias
Source
TCMBank
Preferred
No
Name
OR22091
Role
alias
Source
TCMBank
Preferred
No
Name
PS-4199
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-027871
Role
alias
Source
TCMBank
Preferred
No
Name
SAM001247027
Role
alias
Source
TCMBank
Preferred
No
Name
SBB059194
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL105663
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000449319
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000644630-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST24038568
Role
alias
Source
TCMBank
Preferred
No
Name
ST50319444
Role
alias
Source
TCMBank
Preferred
No
Name
STK289679
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0065309
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_112322
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_112322_1
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-I7G14NW5EC
Role
alias
Source
TCMBank
Preferred
No
Name
VZ22322
Role
alias
Source
TCMBank
Preferred
No
Name
W-200519
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT006360
Role
alias
Source
TCMBank
Preferred
No
Name
diphenylcycloprop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Diphenyl-2-Cyclopropen-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Doubleteeth Pubescent Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Diphenylcyclopropen-3-one2,3-Diphenylcycloprop-2-en-1-one2,3-Diphenylcycloprop-2-enone2,3-Diphenylcyclopropenone2-Cyclopropen-1-one, 2,3-diphenyl-886-38-4Cyclopropenone, diphenyl-DPCPDiphenylcyclopropenoneDiphencyprone;2,3-diphenyl-2-cyclopropen-1-one2,3-Diphenyl-2-cyclopropen-1-one2,3-Diphenyl-2-cyclopropen-1-one, 99% dry weight, may contain up to 5% water 1g2,3-diphenyl-cycloprop-2-en-1-one2-Cyclopropen-1-one, 2,3-diphenyl- (9CI)2-Cyclopropen-1-one,3-diphenyl-4CH-019767AC1L22HVACMC-20al56AD-310/30361065AK159241AKOS005257686AX8125871BBL007727BG01516108CAS-886-38-4CCG-55613CHEBI:53074CHEMBL1373467CPD000449319CTK3J1964Cyclopropenone, 2,3-diphenyl-Cyclopropenone, diphenyl- (8CI)Cyclopropenone,3-diphenyl-D02XXTDB12173DSSTox_CID_26545DSSTox_GSID_46545DSSTox_RID_81708DTXSID2046545Diphenylcyclopropenone, 98%Diphenylcyclopropenone, purum, >=98.0% (HPLC)EINECS 212-948-4Epitope ID:113236FT-0625256GEO-01240HCIBTBXNLVOFER-UHFFFAOYSA-NHMS2051I09HMS2231A10HMS3393I09HMS547D03I14-48040I7G14NW5ECInChI=1/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10KB-87826KM2694KS-00001966LS-58814MCULE-6674594079MFCD00001311MLS000758252MLS001424007Maybridge1_002005MolPort-001-762-066NC00029NCGC00166113-01NCGC00166113-02NCGC00166113-04NSC-57541OR22091PS-4199RTR-027871SAM001247027SBB059194SCHEMBL105663SMR000449319SR-01000644630-1ST24038568ST50319444STK289679TRA0065309Tox21_112322Tox21_112322_1UNII-I7G14NW5ECVZ22322W-200519ZX-AT006360diphenylcycloprop-2-en-1-one独活DU HUODoubleteeth Pubescent Angelica
Cross References
Trusted external identifiers retained for this final record.
Cas
886-38-4
Herb
HBIN024209HBIN004074
Npass
NPC95868
Tcmid
6484
Tcmsp
MOL004774
Sym Map
SMIT06630SMIT15193
Pub Chem
65057
Tcmbank
TCMBANKIN058317TCMBANKIN051818
Drug Bank
DB12173
Etcm Ingredient
2,3-Diphenyl-2-cyclopropen-1-one
Itcmdb Generated
ITX-INGREDIENT-C60D29E7DC51ITX-INGREDIENT-F25EF1699638
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28063
Jx
2.04139
Jy
2.05879
Bic
0.48519
Cic
1.71936
Phi
1.96627
Sic
0.57015
Log D
3.301
Sc 0
16
Sc 1
18
Sc 2
25
Type
Other ingredients
Alog P
3.301
Chi 0
10.9578
Chi 1
7.87701
Chi 2
6.80999
In Ch I
InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
Mol Wt
206.244
Pmi X
69.6248
Cas Id
886-38-4
Energy
355.45
Sc 3 C
5
Sc 3 P
33
Smiles
C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
Zagreb
86
Chi 3 C
0.748
Chi 3 P
5.71367
Chi V 0
8.68175
Chi V 1
5.27549
Chi V 2
3.81117
Kappa 1
11.1111
Kappa 2
4.70399
Kappa 3
2.33976
Mol Log P
3.256400000000002
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
64.418
Chi 3 Ch
0.19245
Dipole X
-2.70734
Dipole Y
0.35422
Dipole Z
-0.8323
Iac Mean
1.16879
In Ch Ikey
HCIBTBXNLVOFER-UHFFFAOYSA-N
Is Chiral
0
Ob Score
103.2547406103.255
Suppress
0
Tcm Name
独活
Admet Bbb
0.592
Chi V 3 C
0.34269
Chi V 3 P
2.64155
Es Sum D O
11.744
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
1
Hbd Count
0
Iac Total
30.3888
Jurs Rasa
0.88466
Jurs Rncg
0.31922
Jurs Rncs
14.434
Jurs Rpcg
0.70148
Jurs Rpcs
14.7401
Jurs Rpsa
0.11533
Jurs Sasa
392.047
Jurs Tasa
346.832
Jurs Tpsa
45.2157
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
63.3126
Shadow Xz
37.6902
Shadow Yz
24.2249
Shadow Nu
3.01969
Tcm Name2
DU HUO
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2573.mol2
Reference
2
Chi V 3 Ch
0.125
Dipole Mag
2.85444
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
0
Kappa 1 Am
9.10327
Kappa 2 Am
3.45595
Kappa 3 Am
1.60087
Num Hdonors
0
Num Chains
3
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
19.635
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.039
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.913
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
-325.386
Jurs Dpsa 3
35.877
Jurs Fnsa 1
0.91498
Jurs Fnsa 2
-0.82687
Jurs Fnsa 3
-0.07975
Jurs Fpsa 1
0.08501
Jurs Fpsa 2
0.02366
Jurs Fpsa 3
0.01177
Jurs Pnsa 1
358.717
Jurs Pnsa 2
-324.171
Jurs Pnsa 3
-31.262
Jurs Ppsa 1
33.3306
Jurs Ppsa 3
4.61505
Jurs Wnsa 1
140.634
Jurs Wnsa 2
-127.09
Jurs Wnsa 3
-12.2562
Jurs Wpsa 1
13.0672
Jurs Wpsa 3
1.80931
Num Pi Bonds
0
Tcm Name En
Doubleteeth Pubescent Angelica
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
0
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
3.301
Admet Ext Ppb
-0.850849
Drug Likeness
0.629
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.99299
Shadow Xyfrac
0.62802
Shadow Xzfrac
0.77127
Shadow Yzfrac
0.72562
Strain Energy
33.34
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
206.073
Molecular Sasa
385.563
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1476
Shadow Ylength
8.29892
Shadow Zlength
4.0228
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
Molecular Savol
343.581
Molecule Weight
206.25
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.306237
Admet Solubility
-4.311
Canonical Smiles
C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
Herb Alias Names
Diphenylcyclopropenone886-38-42,3-Diphenylcycloprop-2-en-1-one2,3-Diphenylcycloprop-2-enone2,3-Diphenylcyclopropenone1,2-Diphenylcyclopropen-3-oneCyclopropenone, diphenyl-2-Cyclopropen-1-one, 2,3-diphenyl-DPCP
Minimized Energy
322.11
Molecular Weight
206.070
Molecular Volume
164.63
Molecular Weight
206.24 g/mol
Molecule Formula
C15H10O
Num Macro Chains
0
Molecular Formula
C15H10O
Molecular Formula
C15H10O
Molecular Formula
C15H10O
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.805
Admet Ext Hepatotoxic
-2.0391
Admet Unknown Alog P98
0
Molecular Surface Area
201.26
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.112
Admet Ext Ppb Applicability#Md
9.90121
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2627
Admet Ext Ppb Applicability#Mdpvalue
0.925714
Molecular Fractional Polar Surface Area
0.084
Admet Ext Hepatotoxic Applicability#Md
7.33402
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.078602
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.983579
Quantitative Estimate Of Drug Likeness（Qed）
0.629