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Herb: 4Ingredient: 1Target: 2Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26315
- Core Entity Id
- 32440
- Source Entity Count
- 1
- Preferred Name
- Methyl nigakinone
- Name En
- Pubchem Id
- 638215
- Smiles Canonical
- COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23
- Molecular Formula
- C16H12N2O3
- Molecular Weight
- 280.2830
- Inchikey
- ATONBUGCNDSBBC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3
- Isomeric Smiles
- COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.4559
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5660
- Polar Surface Area
- 53.3500
- Molecular Volume
- 208.8800
- Alogp
- 2.2690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl nigakinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl nigakinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl nigakinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl nigakinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦木;苦树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU MU;KU SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Quassiawood;Indian Quassiawood Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18110-87-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
18110-87-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-DIMETHOXYCANTHIN-6-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-DIMETHOXYCANTHIN-6-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 4,5-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 4,5-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80849
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80849
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2386324
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2386324
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90171076
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90171076
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1882
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1882
Role
alias
Source
HERB_v2
Preferred
No
Name
Kumujian D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
苦木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Quassiawood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
methylnigakinone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦木;苦树皮KU MU;KU SHU PIIndian Quassiawood;Indian Quassiawood Bark18110-87-73,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one4,5-DIMETHOXYCANTHIN-6-ONE6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 4,5-dimethoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 4,5-dimethoxy-CHEBI:80849CHEMBL2386324DTXSID90171076HY-N1882Kumujian D苦木KU MUIndian Quassiawoodmethylnigakinone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035322HBIN032356
Npass
NPC168911
Tcmid
1233031668
Sym Map
SMIT24937
Tcm Id
267923251
Pub Chem
638215
Tcmbank
TCMBANKIN056624TCMBANKIN040641TCMBANKIN061461
Etcm Ingredient
Methyl nigakinone
Itcmdb Generated
ITX-INGREDIENT-05FA5286782DITX-INGREDIENT-E1EF3487563EITX-INGREDIENT-7C9BEF2E8AADITX-INGREDIENT-C8121B621095
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.55851
Jx
2.1884
Jy
2.29774
Bic
0.70241
Cic
0.83379
Phi
2.4778
Sic
0.81016
Log D
2.678
Sc 0
21
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
2.269
Chi 0
14.5601
Chi 1
10.2744
Chi 2
9.0288
In Ch I
InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3
Mol Wt
280.283
Pmi X
141.258
Energy
69.5
Sc 3 C
9
Sc 3 P
57
Smiles
c1([H])c([H])c(c2c(c(C(OC([H])([H])[H])=C(OC([H])([H])[H])C3=O)nc([H])c2[H])n34)c4c([H])c1[H]
Zagreb
120
Chi 3 C
1.23116
Chi 3 P
8.75248
Chi V 0
11.5833
Chi V 1
6.53085
Chi V 2
4.77993
Kappa 1
14.5833
Kappa 2
5.57098
Kappa 3
1.99445
Mol Log P
2.4559
Sc 3 Ch
0
Version
v2
Alog P Mr
77.691
Chi 3 Ch
0
Dipole X
-1.07611
Dipole Y
0.28091
Dipole Z
0.00047
Iac Mean
1.59668
In Ch Ikey
ATONBUGCNDSBBC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
苦木;苦树皮
Admet Bbb
-0.272
Chi V 3 C
0.52429
Chi V 3 P
3.80987
Es Sum D O
12.639
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
4
Hbd Count
0
Iac Total
52.6906
Jurs Rasa
0.83017
Jurs Rncg
0.20429
Jurs Rncs
3.19586
Jurs Rpcg
0.29107
Jurs Rpcs
2.67147
Jurs Rpsa
0.16982
Jurs Sasa
428.257
Jurs Tasa
355.527
Jurs Tpsa
72.7306
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
78.2356
Shadow Xz
35.9205
Shadow Yz
27.7762
Shadow Nu
3.74232
Tcm Name2
KU MU;KU SHU PI
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5778.mol2
Reference
6,12,658
Chi V 3 Ch
0
Dipole Mag
1.11216
Es Sum Aa N
8.945
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
10.521
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2566
Kappa 2 Am
4.24537
Kappa 3 Am
1.41549
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.031
Es Sum Aa Nh
0
Es Sum Aaa C
2.878
Es Sum Aas C
0.516
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.108
Es Sum S Ch3
2.907
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-4.13716
Jurs Dpsa 3
38.9902
Jurs Fnsa 1
0.50483
Jurs Fnsa 2
-0.85067
Jurs Fnsa 3
-0.06128
Jurs Fpsa 1
0.49516
Jurs Fpsa 2
0.47712
Jurs Fpsa 3
0.02976
Jurs Pnsa 1
216.197
Jurs Pnsa 2
-364.305
Jurs Pnsa 3
-26.243
Jurs Ppsa 1
212.06
Jurs Ppsa 3
12.7472
Jurs Wnsa 1
92.588
Jurs Wnsa 2
-156.016
Jurs Wnsa 3
-11.2388
Jurs Wpsa 1
90.8162
Jurs Wpsa 3
5.45907
Num Pi Bonds
0
Tcm Name En
Indian Quassiawood;Indian Quassiawood Bark
Admet Psa 2 D
51.77
Es Count Aa N
2
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
2
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
5
Num H Donors
0
Admet Alog P98
2.269
Admet Ext Ppb
-1.08078
Drug Likeness
0.566
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
4
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
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
19
Organic Count
21
Rad Of Gyration
2.97356
Shadow Xyfrac
0.60998
Shadow Xzfrac
0.82986
Shadow Yzfrac
0.81045
Strain Energy
32.37
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
280.085
Molecular Sasa
455.027
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7274
Shadow Ylength
10.0773
Shadow Zlength
3.40093
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC
Molecular Savol
405.232
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.16455
Admet Solubility
-4.468
Canonical Smiles
COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC
Herb Alias Names
4,5-DIMETHOXYCANTHIN-6-ONE18110-87-76H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 4,5-dimethoxy-CHEBI:808496H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 4,5-dimethoxy-3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-oneCHEMBL2386324DTXSID90171076HY-N1882
Minimized Energy
37.13
Molecular Weight
280.080
Molecular Volume
208.88
Molecular Weight
280.278
Num Macro Chains
0
Molecular Formula
C16H12N2O3
Molecular Formula
C16H12N2O3
Molecular Formula
C16H12N2O3
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
84.0032
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.937
Admet Ext Hepatotoxic
-0.305441
Admet Unknown Alog P98
0
Molecular Surface Area
272.94
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
5
Molecular Polar Surface Area
53.35
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
11.8527
Fda Maximum Daily Dose (Fdamdd)
0.944
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.7444
Admet Ext Ppb Applicability#Mdpvalue
0.129746
Molecular Fractional Polar Surface Area
0.195
Admet Ext Hepatotoxic Applicability#Md
11.8605
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000284
Quantitative Estimate Of Drug Likeness（Qed）
0.566