ITCMDBv1
IngredientID 13661

Canthin-6-one

C14H8N2O

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 1Target: 10Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13661
Core Entity Id
18355
Source Entity Count
1
Preferred Name
Canthin-6-one
Name En
Pubchem Id
97176
Smiles Canonical
O=c1ccc2nccc3c4ccccc4n1c23
Molecular Formula
C14H8N2O
Molecular Weight
220.2310
Inchikey
ZERVJPYNQLONEK-UHFFFAOYSA-N
Inchi
InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H
Isomeric Smiles
C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3
Cas Id
479-43-6
Ob Score
28.0996
Mol Logp
2.4387
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.4560
Polar Surface Area
34.8900
Molecular Volume
155.7200
Alogp
2.8930

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Canthin-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Canthin-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Canthin-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Canthin-6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
canthin-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Brucea javanica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
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
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
3FK17S759N
Role
alias
Source
HERB_v2
Preferred
No
Name
3FK17S759N
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-43-6
Role
alias
Source
HERB_v2
Preferred
No
Name
479-43-6
Role
alias
Source
TCMBank
Preferred
No
Name
479-43-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_001416
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS228088
Role
alias
Source
TCMBank
Preferred
No
Name
C09098
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3363
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3363
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000046
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_007333
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 103003
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 103003
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-103003
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3FK17S759N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3FK17S759N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00898052
Role
alias
Source
TCMBank
Preferred
No
Name
canthin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
伯利兹花椒;苦木;二盾状花椒;樗白皮;苦树皮;长叶宽木;圆齿苦木;椭圆叶花椒;厚皮花椒;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO LI ZI HUA JIAO;KU MU;ER DUN ZHUANG HUA JIAO;CHU BAI PI;KU SHU PI;CHANG YE KUAN MU;YUAN CHI KU MU;TUO YUAN YE HUA JIAO;HOU PI HUA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Beliz Pricklyash*;Indian Quassiawood;Twopetaline Pricklyash* ;Tree of Heaven Ailanthus Bast ;Indian Quassiawood Bark;Crenate Quassiawood*;Ellipticleaf Pricklyash*;Thickbark Pricklyash*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

鸦胆子Brucea javanica1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one3FK17S759N479-43-66H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one6H-Indolo[3,2,1-de][1,5]naphthyridin-6-oneACon0_001416AIDS228088C09098CHEBI:3363MEGxp0_000046NCIOpen2_007333NSC 103003NSC-103003UNII-3FK17S759NZINC008980522.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal伯利兹花椒;苦木;二盾状花椒;樗白皮;苦树皮;长叶宽木;圆齿苦木;椭圆叶花椒;厚皮花椒;BO LI ZI HUA JIAO;KU MU;ER DUN ZHUANG HUA JIAO;CHU BAI PI;KU SHU PI;CHANG YE KUAN MU;YUAN CHI KU MU;TUO YUAN YE HUA JIAO;HOU PI HUA JIAOBeliz Pricklyash*;Indian Quassiawood;Twopetaline Pricklyash* ;Tree of Heaven Ailanthus Bast ;Indian Quassiawood Bark;Crenate Quassiawood*;Ellipticleaf Pricklyash*;Thickbark Pricklyash*

Cross References

Trusted external identifiers retained for this final record.

Cas
479-43-6
Herb
HBIN019614
Npass
NPC293487
Tcmid
3096
Tcmsp
MOL006314
Sym Map
SMIT07957
Tcm Id
1968119682196835929
Pub Chem
97176
Tcmbank
TCMBANKIN045421TCMBANKIN054909
Etcm Ingredient
Canthin-6-one
Itcmdb Generated
ITX-INGREDIENT-43DB34E02004ITX-INGREDIENT-834A85EC3DD8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.29276
Jx
2.3547
Jy
2.42647
Bic
0.67438
Cic
0.79469
Phi
1.44591
Sic
0.80557
Log D
3.046
Sc 0
17
Sc 1
20
Sc 2
30
Type
Other ingredients
Alog P
2.893
Chi 0
11.4054
Chi 1
8.36017
Chi 2
7.67633
In Ch I
InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H
Mol Wt
220.231
Pmi X
96.9604
Cas Id
479-43-6
Energy
59.79
Sc 3 C
7
Sc 3 P
46
Smiles
c1([H])c([H])c(c2c(c(nc([H])c2[H])C([H])=C([H])C3=O)n34)c4c([H])c1[H]
Zagreb
100
37 Flag
37
Chi 3 C
1.03283
Chi 3 P
7.16458
Chi V 0
8.92147
Chi V 1
5.46679
Chi V 2
4.11648
C Count
14
Kappa 1
10.88
Kappa 2
4
Kappa 3
1.48204
Mol Log P
2.4387
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.942
Chi 3 Ch
0
Dipole X
-2.30885
Dipole Y
-0.33527
Dipole Z
0.00078
Iac Mean
1.47173
In Ch Ikey
ZERVJPYNQLONEK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.09959128.0995910928.1
Suppress
0
Tcm Name
鸦胆子
Admet Bbb
0.204
Chi V 3 C
0.43794
Chi V 3 P
3.21545
Es Sum D O
11.884
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
2
Hbd Count
0
Iac Total
36.7934
Jurs Rasa
0.80101
Jurs Rncg
0.26201
Jurs Rncs
10.3873
Jurs Rpcg
0.49108
Jurs Rpcs
4.26999
Jurs Rpsa
0.19898
Jurs Sasa
362.735
Jurs Tasa
290.556
Jurs Tpsa
72.1793
Num Atoms
17
Num Bonds
20
Num Rings
4
Shadow Xy
61.5207
Shadow Xz
27.6471
Shadow Yz
24.4469
Shadow Nu
2.92427
Tcm Name2
BO LI ZI HUA JIAO;KU MU;ER DUN ZHUANG HUA JIAO;CHU BAI PI;KU SHU PI;CHANG YE KUAN MU;YUAN CHI KU MU;TUO YUAN YE HUA JIAO;HOU PI HUA JIAO
V Adj Equ
167.636
V Adj Mag
212.877
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/canthin-6-one.mol2
Reference
1, 12, 4728, 5508
Chi V 3 Ch
0
Dipole Mag
2.33305
Es Sum Aa N
8.796
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
8.7
Kappa 2 Am
2.82535
Kappa 3 Am
0.95883
Num Hdonors
0
Num Chains
1
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
11.312
Es Sum Aa Nh
0
Es Sum Aaa C
3.332
Es Sum Aas C
0.748
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.178
Es Sum Dss C
-0.253
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
-140.048
Jurs Dpsa 3
30.4368
Jurs Fnsa 1
0.69304
Jurs Fnsa 2
-0.7184
Jurs Fnsa 3
-0.07056
Jurs Fpsa 1
0.30695
Jurs Fpsa 2
0.15449
Jurs Fpsa 3
0.01335
Jurs Pnsa 1
251.392
Jurs Pnsa 2
-260.588
Jurs Pnsa 3
-25.592
Jurs Ppsa 1
111.344
Jurs Ppsa 3
4.84481
Jurs Wnsa 1
91.1887
Jurs Wnsa 2
-94.5246
Jurs Wnsa 3
-9.28311
Jurs Wpsa 1
40.3882
Jurs Wpsa 3
1.75738
Num Pi Bonds
0
Tcm Name En
Brucea javanica
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
33.91
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
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
3
Num H Donors
0
Admet Alog P98
2.893
Admet Ext Ppb
0.984042
Drug Likeness
0.456
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
2
Es Count Dss C
1
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
19
Organic Count
17
Rad Of Gyration
2.50509
Shadow Xyfrac
0.68844
Shadow Xzfrac
0.81777
Shadow Yzfrac
0.8
Strain Energy
30.93
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
220.064
Molecular Sasa
387.16
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.94297
Shadow Ylength
8.98744
Shadow Zlength
3.40014
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3
Molecular Savol
349.353
Molecule Weight
220.24
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.53063
Admet Solubility
-4.976
Canonical Smiles
C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3
Herb Alias Names
479-43-66H-Indolo[3,2,1-de][1,5]naphthyridin-6-one6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-oneNSC 103003NSC-103003UNII-3FK17S759NCHEBI:33633FK17S759N1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Minimized Energy
28.86
Molecular Weight
220.060
Molecular Volume
155.72
Molecular Weight
220.226
Num Macro Chains
0
Molecular Formula
C14H8N2O
Molecular Formula
C14H8N2O
Molecular Formula
C14H8N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
17
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
71.9418
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.114
Admet Ext Hepatotoxic
0.020359
Admet Unknown Alog P98
0
Molecular Surface Area
202.25
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
3
Molecular Polar Surface Area
34.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.185
Admet Ext Ppb Applicability#Md
12.2435
Fda Maximum Daily Dose (Fdamdd)
0.942
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8215
Admet Ext Ppb Applicability#Mdpvalue
0.053127
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
10.649
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004316
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017808
Quantitative Estimate Of Drug Likeness（Qed）
0.456