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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12186
- Core Entity Id
- 16712
- Source Entity Count
- 1
- Preferred Name
- Benzosimuline
- Name En
- Pubchem Id
- 5321951
- Smiles Canonical
- CC1=CC2=C(C=C1)C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C
- Molecular Formula
- C20H19NO2
- Molecular Weight
- 305.3770
- Inchikey
- OSBHLKXCNYMURI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H19NO2/c1-12-9-10-15-14(11-12)17-18(23-20(15,2)3)13-7-5-6-8-16(13)21(4)19(17)22/h5-11H,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1414
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6250
- Polar Surface Area
- 29.5400
- Molecular Volume
- 248.3300
- Alogp
- 3.4470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzosimuline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzosimuline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzosimuline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzosimuline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
198336-58-2
Role
alias
Source
HERB_v2
Preferred
No
Name
198336-58-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,12-Dihydro-6,6,9,12-tetramethyl-11H-[2]benzopyrano[4,3-c]quinolin-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,12-Dihydro-6,6,9,12-tetramethyl-11H-[2]benzopyrano[4,3-c]quinolin-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8,13,17,17-tetramethyl-18-oxa-8-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8,13,17,17-tetramethyl-18-oxa-8-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901145826
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901145826
Role
alias
Source
itcmdb_public
Preferred
No
Name
野花椒叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE HUA JIAO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FIatspine PrickIyash Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
198336-58-26,12-Dihydro-6,6,9,12-tetramethyl-11H-[2]benzopyrano[4,3-c]quinolin-11-one8,13,17,17-tetramethyl-18-oxa-8-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11(16),12,14-heptaen-9-oneDTXSID901145826野花椒叶YE HUA JIAO YEFIatspine PrickIyash Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017805
Npass
NPC10789
Tcmid
2227
Pub Chem
5321951
Tcmbank
TCMBANKIN006081TCMBANKIN051180
Etcm Ingredient
Benzosimuline
Itcmdb Generated
ITX-INGREDIENT-A70E9217AD37ITX-INGREDIENT-79ED343FA3A7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67531
Jx
2.0436
Jy
2.10441
Bic
0.72242
Cic
0.84825
Phi
2.81633
Sic
0.81248
Log D
3.447
Sc 0
23
Sc 1
26
Sc 2
41
Alog P
3.447
Chi 0
16.353
Chi 1
10.8987
Chi 2
10.9529
In Ch I
InChI=1S/C20H19NO2/c1-12-9-10-15-14(11-12)17-18(23-20(15,2)3)13-7-5-6-8-16(13)21(4)19(17)22/h5-11H,1-4H3
Mol Wt
305.3770000000001
Pmi X
156.981
Energy
37.46
Sc 3 C
13
Sc 3 P
59
Smiles
CC1=CC2=C(C=C1)C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C
Zagreb
134
Chi 3 C
2.49734
Chi 3 P
9.45279
Chi V 0
13.8052
Chi V 1
7.82218
Chi V 2
6.74685
Kappa 1
16.4674
Kappa 2
5.77156
Kappa 3
2.528
Mol Log P
4.141420000000003
Sc 3 Ch
0
Alog P Mr
91.873
Chi 3 Ch
0
Dipole X
0.1548
Dipole Y
1.03498
Dipole Z
-0.00699
Iac Mean
1.36495
In Ch Ikey
OSBHLKXCNYMURI-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
野花椒叶
Admet Bbb
0.443
Chi V 3 C
1.37694
Chi V 3 P
4.70585
Es Sum D O
12.995
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
2
Hbd Count
0
Iac Total
57.3281
Jurs Rasa
0.91264
Jurs Rncg
0.23571
Jurs Rncs
0.75766
Jurs Rpcg
0.41926
Jurs Rpcs
3.64547
Jurs Rpsa
0.08735
Jurs Sasa
477.682
Jurs Tasa
435.955
Jurs Tpsa
41.7269
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
82.671
Shadow Xz
44.7412
Shadow Yz
34.6403
Shadow Nu
2.23496
Tcm Name2
YE HUA JIAO YE
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/831.mol2
Reference
10972176
Chi V 3 Ch
0
Dipole Mag
1.04652
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
6.321
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2181
Kappa 2 Am
4.55586
Kappa 3 Am
1.89762
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
14.135
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.057
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.358
Es Sum S Ch3
7.972
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.71
Jurs Dpsa 1
-305.715
Jurs Dpsa 3
29.2849
Jurs Fnsa 1
0.81999
Jurs Fnsa 2
-1.16169
Jurs Fnsa 3
-0.05271
Jurs Fpsa 1
0.18
Jurs Fpsa 2
0.10856
Jurs Fpsa 3
0.0086
Jurs Pnsa 1
391.698
Jurs Pnsa 2
-554.918
Jurs Pnsa 3
-25.1744
Jurs Ppsa 1
85.9833
Jurs Ppsa 3
4.11048
Jurs Wnsa 1
187.107
Jurs Wnsa 2
-265.074
Jurs Wnsa 3
-12.0254
Jurs Wpsa 1
41.0727
Jurs Wpsa 3
1.9635
Num Pi Bonds
0
Tcm Name En
FIatspine PrickIyash Leaf
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
-0.468
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.447
Admet Ext Ppb
4.30214
Drug Likeness
0.625
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
4
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
19
Num Ring Bonds
21
Organic Count
23
Rad Of Gyration
3.09522
Shadow Xyfrac
0.65522
Shadow Xzfrac
0.58737
Shadow Yzfrac
0.6136
Strain Energy
32.05
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
305.142
Molecular Sasa
486.372
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0476
Shadow Ylength
9.67008
Shadow Zlength
5.83796
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C=C1)C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C
Molecular Savol
427.333
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.06725
Admet Solubility
-5.44
Canonical Smiles
CC1=CC2=C(C=C1)C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C
Herb Alias Names
DTXSID901145826198336-58-26,12-Dihydro-6,6,9,12-tetramethyl-11H-[2]benzopyrano[4,3-c]quinolin-11-one8,13,17,17-tetramethyl-18-oxa-8-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one
Minimized Energy
5.41
Molecular Weight
305.140
Molecular Volume
248.33
Molecular Weight
305.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H19NO2
Molecular Formula
C20H19NO2
Molecular Formula
C20H19NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.703
Admet Ext Hepatotoxic
-0.942517
Admet Unknown Alog P98
0
Molecular Surface Area
319.45
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
29.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.091
Admet Ext Ppb Applicability#Md
11.9833
Fda Maximum Daily Dose (Fdamdd)
0.428
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5195
Admet Ext Ppb Applicability#Mdpvalue
0.098256
Molecular Fractional Polar Surface Area
0.092
Admet Ext Hepatotoxic Applicability#Md
10.9392
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007506
Quantitative Estimate Of Drug Likeness（Qed）
0.625