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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16034
- Core Entity Id
- 20990
- Source Entity Count
- 1
- Preferred Name
- Cyperaquinone
- Name En
- Pubchem Id
- 117898
- Smiles Canonical
- CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C
- Molecular Formula
- C14H10O4
- Molecular Weight
- 242.2300
- Inchikey
- KFMPVUGBZZOSGH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3
- Isomeric Smiles
- CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9895
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6580
- Polar Surface Area
- 60.4200
- Molecular Volume
- 182.4700
- Alogp
- 3.3740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyperaquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyperaquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyperaquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
26962-40-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
26962-40-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-6-prop-1-en-2-ylfuro(3,2-f(1)benzoxole-4,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-6-prop-1-en-2-ylfuro(3,2-f(1)benzoxole-4,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-2-prop-1-en-2-ylfuro[3,2-f][1]benzofuran-4,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-2-prop-1-en-2-ylfuro[3,2-f][1]benzofuran-4,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L3LSK
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3LSK
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q6NF9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q6NF9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo[1,2-b:5,4-b']difuran-4,8-dione, 5-methyl-2-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo[1,2-b:5,4-b']difuran-4,8-dione, 5-methyl-2-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C10322
Role
alias
Source
HERB_v2
Preferred
No
Name
C10322
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4040
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4040
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90181458
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90181458
Role
alias
Source
itcmdb_public
Preferred
No
Name
畦畔莎草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QI PAN SHA CAO;Cyperus sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asidefield Galingale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
26962-40-33-Methyl-6-prop-1-en-2-ylfuro(3,2-f(1)benzoxole-4,8-dione5-methyl-2-prop-1-en-2-ylfuro[3,2-f][1]benzofuran-4,8-dioneAC1L3LSKAC1Q6NF9Benzo[1,2-b:5,4-b']difuran-4,8-dione, 5-methyl-2-(1-methylethenyl)-C10322CHEBI:4040DTXSID90181458畦畔莎草QI PAN SHA CAO;Cyperus sp.Asidefield Galingale
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022493
Npass
NPC298579
Tcmid
4575
Pub Chem
117898
Tcmbank
TCMBANKIN015257TCMBANKIN052651
Itcmdb Generated
ITX-INGREDIENT-43995AE817AE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.19715
Jx
2.19435
Jy
2.3056
Bic
0.66505
Cic
0.97276
Phi
1.98734
Sic
0.76671
Log D
3.374
Sc 0
18
Sc 1
20
Sc 2
31
Alog P
3.374
Chi 0
13.0246
Chi 1
8.5029
Chi 2
8.31728
In Ch I
InChI=1S/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3
Mol Wt
242.23
Pmi X
78.0458
Energy
53.7
Sc 3 C
9
Sc 3 P
45
Smiles
CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C
Zagreb
102
Chi 3 C
1.63996
Chi 3 P
7.38253
Chi V 0
9.9948
Chi V 1
5.4759
Chi V 2
4.41486
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
1.89629
Mol Log P
2.989520000000002
Sc 3 Ch
0
Alog P Mr
64.819
Chi 3 Ch
0
Dipole X
-0.27788
Dipole Y
-2.41832
Dipole Z
-0.0032
Iac Mean
1.43156
In Ch Ikey
KFMPVUGBZZOSGH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
畦畔莎草
Admet Bbb
-0.056
Chi V 3 C
0.71883
Chi V 3 P
3.0118
Es Sum D O
24.402
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
4
Hbd Count
0
Iac Total
40.0837
Jurs Rasa
0.69659
Jurs Rncg
0.22085
Jurs Rncs
4.96939
Jurs Rpcg
0.24489
Jurs Rpcs
1.95188
Jurs Rpsa
0.3034
Jurs Sasa
411.907
Jurs Tasa
286.933
Jurs Tpsa
124.974
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
69.151
Shadow Xz
34.8394
Shadow Yz
22.3112
Shadow Nu
3.63008
Tcm Name2
QI PAN SHA CAO;Cyperus sp.
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1868.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.43422
Es Sum Aa N
0
Es Sum Aa O
10.529
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
10.7726
Kappa 2 Am
3.32065
Kappa 3 Am
1.29342
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.971
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.834
Es Sum Aas N
0
Es Sum D Ch2
3.733
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.042
Es Sum S Ch3
3.486
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-240.423
Jurs Dpsa 3
53.3428
Jurs Fnsa 1
0.79184
Jurs Fnsa 2
-1.12162
Jurs Fnsa 3
-0.10861
Jurs Fpsa 1
0.20815
Jurs Fpsa 2
0.20472
Jurs Fpsa 3
0.02089
Jurs Pnsa 1
326.165
Jurs Pnsa 2
-462.001
Jurs Pnsa 3
-44.7371
Jurs Ppsa 1
85.7418
Jurs Ppsa 3
8.60572
Jurs Wnsa 1
134.35
Jurs Wnsa 2
-190.302
Jurs Wnsa 3
-18.4275
Jurs Wpsa 1
35.3177
Jurs Wpsa 3
3.54476
Num Pi Bonds
0
Tcm Name En
Asidefield Galingale
Admet Psa 2 D
59.71
Es Count Aa N
0
Es Count Aa O
2
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
4
Num H Donors
0
Admet Alog P98
3.374
Admet Ext Ppb
-0.437797
Drug Likeness
0.658
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
14
Organic Count
18
Rad Of Gyration
2.89257
Shadow Xyfrac
0.66858
Shadow Xzfrac
0.82795
Shadow Yzfrac
0.78306
Strain Energy
13.21
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
242.058
Molecular Sasa
402.645
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3592
Shadow Ylength
8.36855
Shadow Zlength
3.40465
Admet Bbb Level
2
Isomeric Smiles
CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C
Molecular Savol
360.211
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.56501
Admet Solubility
-4.785
Canonical Smiles
CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C
Herb Alias Names
26962-40-35-methyl-2-prop-1-en-2-ylfuro[3,2-f][1]benzofuran-4,8-dioneC103223-Methyl-6-prop-1-en-2-ylfuro(3,2-f(1)benzoxole-4,8-dioneAC1L3LSKAC1Q6NF9Benzo[1,2-b:5,4-b']difuran-4,8-dione, 5-methyl-2-(1-methylethenyl)-CHEBI:4040DTXSID90181458
Minimized Energy
40.49
Molecular Volume
182.47
Molecular Weight
242.23 g/mol
Num Macro Chains
0
Molecular Formula
C14H10O4
Molecular Formula
C14H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
103.807
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.647
Admet Ext Hepatotoxic
-1.48709
Admet Unknown Alog P98
0
Molecular Surface Area
242.76
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
4
Molecular Polar Surface Area
60.42
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.257
Admet Ext Ppb Applicability#Md
9.8516
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6296
Admet Ext Ppb Applicability#Mdpvalue
0.934893
Molecular Fractional Polar Surface Area
0.248
Admet Ext Hepatotoxic Applicability#Md
10.319
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006438
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.042884