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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23794
- Core Entity Id
- 29632
- Source Entity Count
- 1
- Preferred Name
- Kigelinone
- Name En
- Pubchem Id
- 442752
- Smiles Canonical
- CC(C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O
- Molecular Formula
- C14H10O5
- Molecular Weight
- 258.2290
- Inchikey
- CKCXAMWUYPZVFL-LURJTMIESA-N
- Inchi
- InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1
- Isomeric Smiles
- C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8139
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6950
- Polar Surface Area
- 87.7400
- Molecular Volume
- 187.2700
- Alogp
- 1.9190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kigelinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kigelinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kigelinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kigelinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
80931-34-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
80931-34-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6137
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6137
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL611052
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL611052
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331937
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331937
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107093
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107093
Role
alias
Source
HERB_v2
Preferred
No
Name
吊灯树;炮弹果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAO DENG SHU;PAO DAN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sausagetree;Calabash-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione80931-34-6CHEBI:6137CHEMBL611052DTXSID50331937Q27107093吊灯树;炮弹果DIAO DENG SHU;PAO DAN GUOSausagetree;Calabash-tree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032180
Npass
NPC294300
Tcmid
12221
Pub Chem
442752
Tcmbank
TCMBANKIN018926TCMBANKIN050899
Etcm Ingredient
Kigelinone
Itcmdb Generated
ITX-INGREDIENT-5CC43C772AFBITX-INGREDIENT-39A77CC712E2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.47135
Jx
2.19432
Jy
2.29527
Bic
0.71827
Cic
0.77657
Phi
2.4134
Sic
0.81718
Log D
1.871
Sc 0
19
Sc 1
21
Sc 2
32
Alog P
1.919
Chi 0
13.7317
Chi 1
9.0029
Chi 2
8.67083
In Ch I
InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1
Mol Wt
258.229
Pmi X
92.3102
Energy
41.14
Sc 3 C
9
Sc 3 P
46
Smiles
CC(C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O
Zagreb
106
Chi 3 C
1.63996
Chi 3 P
7.62411
Chi V 0
10.0059
Chi V 1
5.73569
Chi V 2
4.42548
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.17769
Mol Log P
1.8139
Sc 3 Ch
0
Alog P Mr
66.272
Chi 3 Ch
0
Dipole X
-4.34777
Dipole Y
1.63216
Dipole Z
-0.53491
Iac Mean
1.47412
In Ch Ikey
CKCXAMWUYPZVFL-LURJTMIESA-N
Is Chiral
0
Tcm Name
吊灯树;炮弹果
Admet Bbb
-0.966
Chi V 3 C
0.62162
Chi V 3 P
3.12789
Es Sum D O
24.459
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
3
Hbd Count
2
Iac Total
42.7495
Jurs Rasa
0.5633
Jurs Rncg
0.21239
Jurs Rncs
9.51273
Jurs Rpcg
0.22246
Jurs Rpcs
1.61196
Jurs Rpsa
0.43669
Jurs Sasa
411.616
Jurs Tasa
231.865
Jurs Tpsa
179.751
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
70.5101
Shadow Xz
38.409
Shadow Yz
25.0477
Shadow Nu
2.92041
Tcm Name2
DIAO DENG SHU;PAO DAN GUO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/4703.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.67473
Es Sum Aa N
0
Es Sum Aa O
5.23
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.173
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8283
Kappa 2 Am
3.8767
Kappa 3 Am
1.55825
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.688
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.008
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.939
Es Sum S Ch3
1.476
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.26
Jurs Dpsa 3
71.421
Jurs Fnsa 1
0.83922
Jurs Fnsa 2
-1.52743
Jurs Fnsa 3
-0.15517
Jurs Fpsa 1
0.16077
Jurs Fpsa 2
0.15904
Jurs Fpsa 3
0.01835
Jurs Pnsa 1
345.438
Jurs Pnsa 2
-628.715
Jurs Pnsa 3
-63.8672
Jurs Ppsa 1
66.1782
Jurs Ppsa 3
7.55381
Jurs Wnsa 1
142.188
Jurs Wnsa 2
-258.789
Jurs Wnsa 3
-26.2888
Jurs Wpsa 1
27.24
Jurs Wpsa 3
3.10927
Num Pi Bonds
0
Tcm Name En
Sausagetree;Calabash-tree
Admet Psa 2 D
88.786
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
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
-0.915
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.919
Admet Ext Ppb
-5.50604
Drug Likeness
0.695
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.96557
Shadow Xyfrac
0.6674
Shadow Xzfrac
0.70995
Shadow Yzfrac
0.69238
Strain Energy
22.65
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
258.053
Molecular Sasa
409.838
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5696
Shadow Ylength
8.40502
Shadow Zlength
4.30406
Admet Bbb Level
3
Isomeric Smiles
C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O
Molecular Savol
367.193
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.18216
Admet Solubility
-2.899
Canonical Smiles
CC(C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O
Herb Alias Names
80931-34-6CHEBI:61378-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dioneCHEMBL611052DTXSID50331937Q27107093
Minimized Energy
18.49
Molecular Weight
258.050
Molecular Volume
187.27
Molecular Weight
258.23 g/mol
Num Macro Chains
0
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
158.072
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.597
Admet Ext Hepatotoxic
3.61571
Admet Unknown Alog P98
0
Molecular Surface Area
242.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
87.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.385
Admet Ext Ppb Applicability#Md
9.37058
Fda Maximum Daily Dose (Fdamdd)
0.641
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2732
Admet Ext Ppb Applicability#Mdpvalue
0.98568
Molecular Fractional Polar Surface Area
0.362
Admet Ext Hepatotoxic Applicability#Md
8.23971
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00162
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.811493
Quantitative Estimate Of Drug Likeness（Qed）
0.461