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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27722
- Core Entity Id
- 33995
- Source Entity Count
- 1
- Preferred Name
- N-methylflindersine
- Name En
- Pubchem Id
- 72819
- Smiles Canonical
- CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
- Molecular Formula
- C15H15NO2
- Molecular Weight
- 241.2900
- Inchikey
- RJZFGBNKPOVCHQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
- Cas Id
- 50333-13-6
- Ob Score
- 32.3579
- Mol Logp
- 2.7227
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7100
- Polar Surface Area
- 29.5400
- Molecular Volume
- 195.5000
- Alogp
- 1.9100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methylflindersine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-Methylflindersine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-Methylflindersine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methylflindersine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylflindersine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinolin-5-one #
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinoline-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinoline-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,6-Trimethyl-2H,5H-pyrano[3,2-c]quinolin-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,6-Trimethyl-2H,5H-pyrano[3,2-c]quinolin-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,6-Trimethyl-2H,5H-pyrano[3,2-c]quinolin-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,6-trimethyl-5-pyrano[5,6-c]quinolinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,6-trimethylpyrano[3,2-c]quinolin-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,6-trimethylpyrano[3,2-c]quinolin-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,6-trimethylpyrano[3,2-c]quinolin-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,6-trimethylpyrano[5,6-c]quinolin-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dihydro-2,2,6-trimethyl-5H-pyrano(3,2-c)quinolin-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2980
Role
alias
Source
TCMBank
Preferred
No
Name
50333-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
50333-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
50333-13-6
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Pyrano(3,2-c)quinolin-5-one, 2,6-dihydro-2,2,6-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Pyrano(3,2-c)quinolin-5-one, 2,6-dihydro-2,2,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2,2,6-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2IQN
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2CW2
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028108463
Role
alias
Source
TCMBank
Preferred
No
Name
BSN569UDJ0
Role
alias
Source
HERB_v2
Preferred
No
Name
BSN569UDJ0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10731
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7315
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL400130
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J2456
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40198374
Role
alias
Source
TCMBank
Preferred
No
Name
MLS003171057
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS003171057
Role
alias
Source
TCMBank
Preferred
No
Name
MLS003171057
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-039-338-565
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 347659
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 347659
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC347659
Role
alias
Source
TCMBank
Preferred
No
Name
RJZFGBNKPOVCHQ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001874966
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-BSN569UDJ0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-BSN569UDJ0
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC900263
Role
alias
Source
TCMBank
Preferred
No
Name
n-methylflindersine
Role
alias
Source
TCMBank
Preferred
No
Name
渝菊;臭山羊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU JU;CHOU SHAN YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Hoptree;Japanese Orixa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinolin-5-one #2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinoline-5-one2,2,6-Trimethyl-2H,5H-pyrano[3,2-c]quinolin-5-one2,2,6-trimethyl-5-pyrano[5,6-c]quinolinone2,2,6-trimethylpyrano[3,2-c]quinolin-5-one2,2,6-trimethylpyrano[5,6-c]quinolin-5-one2,6-Dihydro-2,2,6-trimethyl-5H-pyrano(3,2-c)quinolin-5-one4CN-298050333-13-65H-Pyrano(3,2-c)quinolin-5-one, 2,6-dihydro-2,2,6-trimethyl-5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2,2,6-trimethyl-AC1L2IQNAC1Q2CW2AKOS028108463BSN569UDJ0C10731CHEBI:7315CHEMBL400130CTK4J2456DTXSID40198374MLS003171057MolPort-039-338-565NSC 347659NSC347659RJZFGBNKPOVCHQ-UHFFFAOYSA-NSMR001874966UNII-BSN569UDJ0ZINC900263渝菊;臭山羊YU JU;CHOU SHAN YANGCommon Hoptree;Japanese Orixa
Cross References
Trusted external identifiers retained for this final record.
Cas
50333-13-6
Herb
HBIN037087
Npass
NPC231382
Tcmid
14439
Tcmsp
MOL002331
Sym Map
SMIT04593SMIT16623
Pub Chem
72819
Tcmbank
TCMBANKIN010818TCMBANKIN051021
Etcm Ingredient
N-Methylflindersine
Itcmdb Generated
ITX-INGREDIENT-4BEC9EEA45EFITX-INGREDIENT-EF9CDA546CA8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72548
Jx
2.17144
Jy
2.25471
Bic
0.79258
Cic
0.44444
Phi
2.2217
Sic
0.89341
Log D
1.91
Sc 0
18
Sc 1
20
Sc 2
31
Alog P
1.91
Chi 0
12.9138
Chi 1
8.4948
Chi 2
8.56512
In Ch I
InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3
Mol Wt
241.29
Pmi X
113.507
Cas Id
50333-13-6
Energy
23.07
Sc 3 C
10
Sc 3 P
42
Smiles
CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
Zagreb
102
Chi 3 C
2.13633
Chi 3 P
7.09751
Chi V 0
10.7278
Chi V 1
5.99483
Chi V 2
5.16296
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
2.17687
Mol Log P
2.722700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.014
Chi 3 Ch
0
Dipole X
0.28357
Dipole Y
-1.75714
Dipole Z
-0.07891
Iac Mean
1.43206
In Ch Ikey
RJZFGBNKPOVCHQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.3578755232.35787632.358
Suppress
1
Tcm Name
渝菊;臭山羊
Admet Bbb
-0.032
Chi V 3 C
1.14586
Chi V 3 P
3.30618
Es Sum D O
12.27
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
2
Hbd Count
0
Iac Total
47.2583
Jurs Rasa
0.87916
Jurs Rncg
0.26735
Jurs Rncs
0.91667
Jurs Rpcg
0.42983
Jurs Rpcs
3.52975
Jurs Rpsa
0.12083
Jurs Sasa
406.864
Jurs Tasa
357.7
Jurs Tpsa
49.1638
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
63.8274
Shadow Xz
37.6653
Shadow Yz
31.7203
Shadow Nu
1.79699
Tcm Name2
YU JU;CHOU SHAN YANG
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/5671.mol2
Reference
658, 4774
Chi V 3 Ch
0
Dipole Mag
1.78162
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
5.968
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2335
Kappa 2 Am
3.55993
Kappa 3 Am
1.62783
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.813
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.874
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.79
Es Sum Dss C
1.312
Es Sum S Ch3
5.759
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.666
Jurs Dpsa 1
-233.931
Jurs Dpsa 3
27.7637
Jurs Fnsa 1
0.78748
Jurs Fnsa 2
-0.98553
Jurs Fnsa 3
-0.05849
Jurs Fpsa 1
0.21251
Jurs Fpsa 2
0.12471
Jurs Fpsa 3
0.00975
Jurs Pnsa 1
320.398
Jurs Pnsa 2
-400.976
Jurs Pnsa 3
-23.7959
Jurs Ppsa 1
86.4664
Jurs Ppsa 3
3.9678
Jurs Wnsa 1
130.358
Jurs Wnsa 2
-163.143
Jurs Wnsa 3
-9.6817
Jurs Wpsa 1
35.1801
Jurs Wpsa 3
1.61435
Num Pi Bonds
0
Tcm Name En
Common Hoptree;Japanese Orixa
Admet Psa 2 D
29.583
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
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
-0.373
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.91
Admet Ext Ppb
-0.732449
Drug Likeness
0.71
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
2
Es Count Dss C
3
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.50098
Shadow Xyfrac
0.67104
Shadow Xzfrac
0.61006
Shadow Yzfrac
0.59927
Strain Energy
17.81
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
241.11
Molecular Sasa
411.358
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5331
Shadow Ylength
9.03026
Shadow Zlength
5.86152
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
Molecular Savol
361.99
Molecule Weight
241.31
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.51181
Admet Solubility
-3.609
Canonical Smiles
CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
Herb Alias Names
50333-13-62,2,6-trimethylpyrano[3,2-c]quinolin-5-one5H-Pyrano(3,2-c)quinolin-5-one, 2,6-dihydro-2,2,6-trimethyl-BSN569UDJ0MLS0031710572,2,6-Trimethyl-2H,5H-pyrano[3,2-c]quinolin-5-one2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinoline-5-oneUNII-BSN569UDJ0NSC 347659
Minimized Energy
5.26
Molecular Weight
241.110
Molecular Volume
195.5
Molecular Weight
241.29
Num Macro Chains
0
Molecular Formula
C15H15NO2
Molecular Formula
C15H15NO2
Molecular Formula
C15H15NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4593.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
44.6464
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.919
Admet Ext Hepatotoxic
-2.40552
Admet Unknown Alog P98
0
Molecular Surface Area
256.17
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
29.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.108
Admet Ext Ppb Applicability#Md
13.932
Fda Maximum Daily Dose (Fdamdd)
0.632
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7014
Admet Ext Ppb Applicability#Mdpvalue
0.000142
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
10.9445
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000613
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007383
Quantitative Estimate Of Drug Likeness（Qed）
0.710