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Herb: 2Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4696
- Core Entity Id
- 8410
- Source Entity Count
- 1
- Preferred Name
- 3-methyl-canthin-2,6-dione
- Name En
- Pubchem Id
- 606442
- Smiles Canonical
- CN1C2=C3C(=CC1=O)C4=CC=CC=C4N3C(=O)C=C2
- Molecular Formula
- C15H10N2O2
- Molecular Weight
- 250.2570
- Inchikey
- OSQVNYBFJBIHGZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10N2O2/c1-16-12-6-7-13(18)17-11-5-3-2-4-9(11)10(15(12)17)8-14(16)19/h2-8H,1H3
- Isomeric Smiles
- CN1C2=C3C(=CC1=O)C4=CC=CC=C4N3C(=O)C=C2
- Cas Id
- Ob Score
- Mol Logp
- 1.7424
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4770
- Polar Surface Area
- 40.6200
- Molecular Volume
- 178.3500
- Alogp
- 0.6700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methyl-canthin-2,6-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methyl-canthin-2,6-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-canthin-2,6-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl-canthin-2,6-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Methyl-2H-indolo[3,2,1-de][1,5]naphthyridine-2,6(3H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-2H-indolo[3,2,1-de][1,5]naphthyridine-2,6(3H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-3H-indolo[3,2,1-de][1,5]naphthyridine-2,6-dione #
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-3H-indolo[3,2,1-de][1,5]naphthyridine-2,6-dione #
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-6H-indolo[3,2,1-de][1,5]naphthyridin-2,6-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-6H-indolo[3,2,1-de][1,5]naphthyridin-2,6-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylcanthin-2,6-dion
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylcanthin-2,6-dion
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylcanthine-2,6-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylcanthine-2,6-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
82652-21-9
Role
alias
Source
HERB_v2
Preferred
No
Name
82652-21-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3401853
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3401853
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301311045
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301311045
Role
alias
Source
itcmdb_public
Preferred
No
Name
OSQVNYBFJBIHGZ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
OSQVNYBFJBIHGZ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
苦树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Quassiawood Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methyl-2H-indolo[3,2,1-de][1,5]naphthyridine-2,6(3H)-dione3-Methyl-3H-indolo[3,2,1-de][1,5]naphthyridine-2,6-dione #3-Methyl-6H-indolo[3,2,1-de][1,5]naphthyridin-2,6-dione3-Methylcanthin-2,6-dion3-Methylcanthine-2,6-dione82652-21-9CHEMBL3401853DTXSID301311045OSQVNYBFJBIHGZ-UHFFFAOYSA-N苦树皮KU SHU PIIndian Quassiawood Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008923
Npass
NPC238499
Tcmid
14204
Pub Chem
606442
Tcmbank
TCMBANKIN000219TCMBANKIN053986
Etcm Ingredient
3-Methyl-canthin-2,6-dione
Itcmdb Generated
ITX-INGREDIENT-A5E2F3362112ITX-INGREDIENT-EC9C5951E367
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
2.03466
Jy
2.11089
Bic
0.75844
Cic
0.52631
Phi
1.75361
Sic
0.8761
Log D
0.669
Sc 0
19
Sc 1
22
Sc 2
34
Alog P
0.67
Chi 0
13.1459
Chi 1
9.18154
Chi 2
8.72131
In Ch I
InChI=1S/C15H10N2O2/c1-16-12-6-7-13(18)17-11-5-3-2-4-9(11)10(15(12)17)8-14(16)19/h2-8H,1H3
Mol Wt
250.257
Pmi X
122.761
Energy
43.08
Sc 3 C
9
Sc 3 P
52
Smiles
CN1C2=C3C(=CC1=O)C4=CC=CC=C4N3C(=O)C=C2
Zagreb
112
Chi 3 C
1.4304
Chi 3 P
8.18167
Chi V 0
10.2524
Chi V 1
6.03888
Chi V 2
4.71324
Kappa 1
12.719
Kappa 2
4.5
Kappa 3
1.70414
Mol Log P
1.7424
Sc 3 Ch
0
Alog P Mr
73.984
Chi 3 Ch
0
Dipole X
-1.90613
Dipole Y
-0.81459
Dipole Z
0.00024
Iac Mean
1.55375
In Ch Ikey
OSQVNYBFJBIHGZ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
苦树皮
Admet Bbb
-0.601
Chi V 3 C
0.60245
Chi V 3 P
3.72038
Es Sum D O
24.138
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
2
Hbd Count
0
Iac Total
45.0588
Jurs Rasa
0.73909
Jurs Rncg
0.21026
Jurs Rncs
9.01184
Jurs Rpcg
0.34843
Jurs Rpcs
3.11381
Jurs Rpsa
0.2609
Jurs Sasa
393.779
Jurs Tasa
291.039
Jurs Tpsa
102.74
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
69.8893
Shadow Xz
32.4268
Shadow Yz
23.9328
Shadow Nu
3.38895
Tcm Name2
KU SHU PI
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5530.mol2
Reference
12
Chi V 3 Ch
0
Dipole Mag
2.07288
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
10.3162
Kappa 2 Am
3.22974
Kappa 3 Am
1.12918
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
2
Es Count T N
0
Es Sum Aa Ch
7.656
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.784
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.822
Es Sum Dss C
2.294
Es Sum S Ch3
1.721
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
3.25
Jurs Dpsa 1
-69.6511
Jurs Dpsa 3
36.9942
Jurs Fnsa 1
0.58843
Jurs Fnsa 2
-0.76112
Jurs Fnsa 3
-0.07776
Jurs Fpsa 1
0.41156
Jurs Fpsa 2
0.29192
Jurs Fpsa 3
0.01619
Jurs Pnsa 1
231.715
Jurs Pnsa 2
-299.713
Jurs Pnsa 3
-30.6182
Jurs Ppsa 1
162.064
Jurs Ppsa 3
6.37605
Jurs Wnsa 1
91.2446
Jurs Wnsa 2
-118.021
Jurs Wnsa 3
-12.0568
Jurs Wpsa 1
63.8175
Jurs Wpsa 3
2.51075
Num Pi Bonds
0
Tcm Name En
Indian Quassiawood Bark
Admet Psa 2 D
41.306
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
4
Num H Donors
0
Admet Alog P98
0.669
Admet Ext Ppb
-2.57471
Drug Likeness
0.477
Es Count Aa Ch
4
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
3
Es Count Dss C
5
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
19
Organic Count
19
Rad Of Gyration
2.74713
Shadow Xyfrac
0.69631
Shadow Xzfrac
0.82758
Shadow Yzfrac
0.80808
Strain Energy
16.92
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
250.074
Molecular Sasa
400.6
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5233
Shadow Ylength
8.71014
Shadow Zlength
3.40026
Admet Bbb Level
3
Isomeric Smiles
CN1C2=C3C(=CC1=O)C4=CC=CC=C4N3C(=O)C=C2
Molecular Savol
358.935
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.28598
Admet Solubility
-2.724
Canonical Smiles
CN1C2=C3C(=CC1=O)C4=CC=CC=C4N3C(=O)C=C2
Herb Alias Names
3-Methylcanthin-2,6-dion3-Methylcanthine-2,6-dione82652-21-9CHEMBL3401853OSQVNYBFJBIHGZ-UHFFFAOYSA-N3-Methyl-6H-indolo[3,2,1-de][1,5]naphthyridin-2,6-dioneDTXSID3013110453-Methyl-2H-indolo[3,2,1-de][1,5]naphthyridine-2,6(3H)-dione3-Methyl-3H-indolo[3,2,1-de][1,5]naphthyridine-2,6-dione #
Minimized Energy
26.16
Molecular Weight
250.070
Molecular Volume
178.35
Molecular Weight
250.252
Num Macro Chains
0
Molecular Formula
C15H10N2O2
Molecular Formula
C15H10N2O2
Molecular Formula
C15H10N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
60.58
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.72
Admet Ext Hepatotoxic
-1.13429
Admet Unknown Alog P98
0
Molecular Surface Area
234.64
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
40.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.151
Admet Ext Ppb Applicability#Md
10.9362
Fda Maximum Daily Dose (Fdamdd)
0.917
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2808
Admet Ext Ppb Applicability#Mdpvalue
0.520123
Molecular Fractional Polar Surface Area
0.173
Admet Ext Hepatotoxic Applicability#Md
9.21739
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.076392
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.351026
Quantitative Estimate Of Drug Likeness（Qed）
0.477