Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 1Target: 11Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23952
- Core Entity Id
- 29807
- Source Entity Count
- 1
- Preferred Name
- Nigakinone
- Name En
- Pubchem Id
- 5320161
- Smiles Canonical
- COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O
- Molecular Formula
- C15H10N2O3
- Molecular Weight
- 266.2560
- Inchikey
- PGFKZUOYIFDMQJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3
- Isomeric Smiles
- COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1529
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5730
- Polar Surface Area
- 64.3400
- Molecular Volume
- 188.9900
- Alogp
- 2.0430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigakinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kumujian b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kumujian b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nigakinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nigakinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nigakinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nigakinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nigakinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牙买加毒鱼豆;;牙买加苦木苦树皮;苦木;非洲苦木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA MAI JIA KU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jamaica Quassiawood ;Indian Quassiawood Bark;Surinam Quassia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18110-86-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
18110-86-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-4-methoxy-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
3-hydroxy-4-methoxy-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
4-Methoxy-5-hydroxycanthin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-5-hydroxycanthin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-4-methoxycanthin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-4-methoxycanthin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-hydroxy-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-hydroxy-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81365
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81365
Role
alias
Source
itcmdb_public
Preferred
No
Name
J7E73434D2
Role
alias
Source
itcmdb_public
Preferred
No
Name
J7E73434D2
Role
alias
Source
HERB_v2
Preferred
No
Name
Nigakinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nigakinone
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J7E73434D2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J7E73434D2
Role
alias
Source
itcmdb_public
Preferred
No
Name
kumujian b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Kumujian b牙买加毒鱼豆;;牙买加苦木苦树皮;苦木;非洲苦木YA MAI JIA KU MUJamaica Quassiawood ;Indian Quassiawood Bark;Surinam Quassia18110-86-63-hydroxy-4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one4-Methoxy-5-hydroxycanthin-6-one5-Hydroxy-4-methoxycanthin-6-one6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-hydroxy-4-methoxy-6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-hydroxy-4-methoxy-CHEBI:81365J7E73434D2UNII-J7E73434D2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032355HBIN036942
Npass
NPC213971
Tcmid
15552
Sym Map
SMIT25725
Tcm Id
230123097234033128
Pub Chem
5320161
Tcmbank
TCMBANKIN056768TCMBANKIN061460
Etcm Ingredient
Nigakinone
Itcmdb Generated
ITX-INGREDIENT-1D52FDF3BEFCITX-INGREDIENT-B674D35E1756ITX-INGREDIENT-BB3A4D9E2766
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74643
Jx
2.23541
Jy
2.33724
Bic
0.74595
Cic
0.57548
Phi
2.12739
Sic
0.86684
Log D
1.769
Sc 0
20
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
2.043
Chi 0
13.853
Chi 1
9.73638
Chi 2
8.81581
In Ch I
InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3
Mol Wt
266.256
Pmi X
118.737
Energy
63.98
Sc 3 C
9
Sc 3 P
55
Smiles
COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)Oc1([H])c2c(n3c(c(C(OC([H])([H])[H])=C(O[H])C3=O)nc([H])c4[H])c24)c([H])c([H])c1[H]
Zagreb
116
Chi 3 C
1.28753
Chi 3 P
8.56048
Chi V 0
10.6222
Chi V 1
6.14208
Chi V 2
4.59529
Kappa 1
13.6484
Kappa 2
5.0253
Kappa 3
1.82082
Mol Log P
2.1529
Sc 3 Ch
0
Version
v2
Alog P Mr
72.922
Chi 3 Ch
0
Dipole X
0.33325
Dipole Y
-0.72092
Dipole Z
0.0002
Iac Mean
1.62097
In Ch Ikey
PGFKZUOYIFDMQJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
牙买加毒鱼豆;;牙买加苦木苦树皮;苦木;非洲苦木
Admet Bbb
-0.53
Chi V 3 C
0.52916
Chi V 3 P
3.62293
Es Sum D O
12.283
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
1
Iac Total
48.6292
Jurs Rasa
0.72562
Jurs Rncg
0.20862
Jurs Rncs
7.33203
Jurs Rpcg
0.30533
Jurs Rpcs
2.72865
Jurs Rpsa
0.27437
Jurs Sasa
408.745
Jurs Tasa
296.594
Jurs Tpsa
112.151
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
73.439
Shadow Xz
35.7995
Shadow Yz
25.5586
Shadow Nu
3.73903
Tcm Name2
YA MAI JIA KU MU
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/6292.mol2
Reference
6,12,658
Chi V 3 Ch
0
Dipole Mag
0.79421
Es Sum Aa N
8.621
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.995
Es Sum Ss O
5.109
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.337
Kappa 2 Am
3.75301
Kappa 3 Am
1.2639
Num Hdonors
1
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
10.7
Es Sum Aa Nh
0
Es Sum Aaa C
2.571
Es Sum Aas C
0.373
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.21
Es Sum S Ch3
1.386
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-103.939
Jurs Dpsa 3
49.3548
Jurs Fnsa 1
0.62714
Jurs Fnsa 2
-1.06439
Jurs Fnsa 3
-0.09626
Jurs Fpsa 1
0.37285
Jurs Fpsa 2
0.34218
Jurs Fpsa 3
0.02449
Jurs Pnsa 1
256.342
Jurs Pnsa 2
-435.062
Jurs Pnsa 3
-39.344
Jurs Ppsa 1
152.403
Jurs Ppsa 3
10.0108
Jurs Wnsa 1
104.779
Jurs Wnsa 2
-177.83
Jurs Wnsa 3
-16.0817
Jurs Wpsa 1
62.294
Jurs Wpsa 3
4.09187
Num Pi Bonds
0
Tcm Name En
Jamaica Quassiawood ;Indian Quassiawood Bark;Surinam Quassia
Admet Psa 2 D
63.655
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
1
Es Count Ss O
1
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
1
Admet Alog P98
2.043
Admet Ext Ppb
-1.68905
Drug Likeness
0.573
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
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
19
Organic Count
20
Rad Of Gyration
2.90517
Shadow Xyfrac
0.61768
Shadow Xzfrac
0.82812
Shadow Yzfrac
0.80378
Strain Energy
30.58
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
266.069
Molecular Sasa
428.477
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7136
Shadow Ylength
9.35165
Shadow Zlength
3.40025
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O
Molecular Savol
383.546
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.08887
Admet Solubility
-3.848
Canonical Smiles
COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O
Herb Alias Names
Nigakinone18110-86-65-Hydroxy-4-methoxycanthin-6-one4-Methoxy-5-hydroxycanthin-6-oneUNII-J7E73434D2J7E73434D26H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-hydroxy-4-methoxy-CHEBI:813656H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-hydroxy-4-methoxy-3-hydroxy-4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Minimized Energy
33.4
Molecular Weight
266.070
Molecular Volume
188.99
Molecular Weight
266.25 g/mol266.252
Num Macro Chains
0
Molecular Formula
C15H10N2O3
Molecular Formula
C15H10N2O3
Molecular Formula
C15H10N2O3
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
113.474
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.625
Admet Ext Hepatotoxic
-0.278624
Admet Unknown Alog P98
0
Molecular Surface Area
248.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
13.524
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.1622
Admet Ext Ppb Applicability#Mdpvalue
0.000799
Molecular Fractional Polar Surface Area
0.258
Admet Ext Hepatotoxic Applicability#Md
13.1135
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.573