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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7076
- Core Entity Id
- 11047
- Source Entity Count
- 1
- Preferred Name
- 5-methoxycanthin-6-one
- Name En
- Pubchem Id
- 259218
- Smiles Canonical
- COc1cc2nccc3c4ccccc4n(c1=O)c23
- Molecular Formula
- C15H10N2O2
- Molecular Weight
- 250.2570
- Inchikey
- TXEFUSAHPIYZHD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3
- Isomeric Smiles
- COC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34
- Cas Id
- 15071-56-4
- Ob Score
- 18.7210
- Mol Logp
- 2.4473
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5210
- Polar Surface Area
- 44.1200
- Molecular Volume
- 180.4100
- Alogp
- 2.5810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Methoxycanthin-6-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Methoxycanthin-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Methoxycanthin-6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-methoxycanthin-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methoxycanthin-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methoxycanthin-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
15071-56-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
15071-56-4
Role
alias
Source
HERB_v2
Preferred
No
Name
15071-56-4
Role
alias
Source
TCMBank
Preferred
No
Name
3-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
3-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
5-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxy-Canthin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-Canthin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxycanthinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxycanthinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxycanthin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-228089
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS225461
Role
alias
Source
TCMBank
Preferred
No
Name
Canthin-6-one, 5-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
METHOXYCANTHIN-6-ONE,5-
Role
alias
Source
HERB_v2
Preferred
No
Name
METHOXYCANTHIN-6-ONE,5-
Role
alias
Source
TCMBank
Preferred
No
Name
METHOXYCANTHIN-6-ONE,5-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC88929
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC88929
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC88929
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-VVM1A8LM35
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VVM1A8LM35
Role
alias
Source
itcmdb_public
Preferred
No
Name
VVM1A8LM35
Role
alias
Source
itcmdb_public
Preferred
No
Name
VVM1A8LM35
Role
alias
Source
HERB_v2
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
Aliases
Additional names normalized into the restored final schema.
鸦胆子Brucea javanica15071-56-43-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one5-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one5-Methoxy-Canthin-6-one5-Methoxycanthinone6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-methoxy-AIDS-228089AIDS225461Canthin-6-one, 5-methoxy-METHOXYCANTHIN-6-ONE,5-NSC88929UNII-VVM1A8LM35VVM1A8LM352.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
15071-56-4
Herb
HBIN011749
Npass
NPC12649
Tcmid
13859
Tcmsp
MOL006306
Sym Map
SMIT07949
Tcm Id
7660
Pub Chem
259218
Tcmbank
TCMBANKIN040437
Etcm Ingredient
5-Methoxycanthin-6-one
Itcmdb Generated
ITX-INGREDIENT-F3D45F2C6885
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64214
Jx
2.218
Jy
2.30747
Bic
0.73175
Cic
0.60577
Phi
1.93944
Sic
0.85739
Log D
2.99
Sc 0
19
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
2.581
Chi 0
12.9828
Chi 1
9.30886
Chi 2
8.38485
In Ch I
InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3
Mol Wt
250.257
Pmi X
131.45
Cas Id
15071-56-4
Energy
63.05
Sc 3 C
8
Sc 3 P
51
Smiles
c1([H])c([H])c(c2c(c(nc([H])c2[H])C([H])=C(OC([H])([H])[H])C3=O)n34)c4c([H])c1[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.15625
Chi 3 P
7.99529
Chi V 0
10.2524
Chi V 1
5.99583
Chi V 2
4.46278
C Count
15
Kappa 1
12.719
Kappa 2
4.77685
Kappa 3
1.77162
Mol Log P
2.4473
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.317
Chi 3 Ch
0
Dipole X
-1.63675
Dipole Y
-0.41019
Dipole Z
-0.00035
Iac Mean
1.55375
In Ch Ikey
TXEFUSAHPIYZHD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.72118.72147218.72147231
Suppress
0
Tcm Name
鸦胆子
Admet Bbb
-0.034
Chi V 3 C
0.4898
Chi V 3 P
3.51289
Es Sum D O
12.34
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
0
Iac Total
45.0588
Jurs Rasa
0.80068
Jurs Rncg
0.25555
Jurs Rncs
5.36691
Jurs Rpcg
0.3871
Jurs Rpcs
3.45938
Jurs Rpsa
0.19931
Jurs Sasa
396.671
Jurs Tasa
317.607
Jurs Tpsa
79.0639
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
70.1098
Shadow Xz
32.0174
Shadow Yz
25.327
Shadow Nu
3.35065
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/5-methoxycanthin-6-one.mol2
Reference
4556, 4728
Chi V 3 Ch
0
Dipole Mag
1.68735
Es Sum Aa N
8.871
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
5.097
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.4614
Kappa 2 Am
3.52242
Kappa 3 Am
1.20917
Num Hdonors
0
Num Chains
2
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
11.175
Es Sum Aa Nh
0
Es Sum Aaa C
3.12
Es Sum Aas C
0.657
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.635
Es Sum Dss C
-0.192
Es Sum S Ch3
1.46
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-52.7375
Jurs Dpsa 3
36.4186
Jurs Fnsa 1
0.56647
Jurs Fnsa 2
-0.76241
Jurs Fnsa 3
-0.07026
Jurs Fpsa 1
0.43352
Jurs Fpsa 2
0.31099
Jurs Fpsa 3
0.02155
Jurs Pnsa 1
224.704
Jurs Pnsa 2
-302.423
Jurs Pnsa 3
-27.8676
Jurs Ppsa 1
171.967
Jurs Ppsa 3
8.55108
Jurs Wnsa 1
89.1336
Jurs Wnsa 2
-119.962
Jurs Wnsa 3
-11.0543
Jurs Wpsa 1
68.2142
Jurs Wpsa 3
3.39196
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
42.84
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
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
4
Num H Donors
0
Admet Alog P98
2.581
Admet Ext Ppb
-0.485422
Drug Likeness
0.521
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
1
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
19
Organic Count
19
Rad Of Gyration
2.75351
Shadow Xyfrac
0.66405
Shadow Xzfrac
0.82651
Shadow Yzfrac
0.80378
Strain Energy
31.62
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
421.094
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3929
Shadow Ylength
9.26705
Shadow Zlength
3.40019
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34
Molecular Savol
377.292
Molecule Weight
250.27
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.742
Admet Solubility
-4.727
Canonical Smiles
COC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34
Herb Alias Names
15071-56-45-Methoxycanthinone5-Methoxy-Canthin-6-oneUNII-VVM1A8LM35VVM1A8LM356H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-methoxy-METHOXYCANTHIN-6-ONE,5-NSC889293-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
31.43
Molecular Weight
250.070
Molecular Volume
180.41
Molecular Weight
250.252
Num Macro Chains
0
Molecular Formula
C15H10N2O2
Molecular Formula
C15H10N2O2
Molecular Formula
C15H10N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
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
1
Molecular Polar Sasa
77.9725
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.055
Admet Ext Hepatotoxic
-0.972748
Admet Unknown Alog P98
0
Molecular Surface Area
237.62
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
4
Molecular Polar Surface Area
44.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.185
Admet Ext Ppb Applicability#Md
11.8189
Fda Maximum Daily Dose (Fdamdd)
0.948
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3113
Admet Ext Ppb Applicability#Mdpvalue
0.138943
Molecular Fractional Polar Surface Area
0.185
Admet Ext Hepatotoxic Applicability#Md
11.9321
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000213
Quantitative Estimate Of Drug Likeness（Qed）
0.521