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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29417
- Core Entity Id
- 35882
- Source Entity Count
- 1
- Preferred Name
- Pericalline
- Name En
- Pubchem Id
- 6436240
- Smiles Canonical
- CC=C1CN2CCC1C(=C)C3=C(C2)C=C4C=CNC4=C3
- Molecular Formula
- C18H20N2
- Molecular Weight
- 264.3720
- Inchikey
- YBWKMVPRGFJPHD-LELDJUSMSA-N
- Inchi
- InChI=1S/C18H20N2/c1-3-13-10-20-7-5-16(13)12(2)17-9-18-14(4-6-19-18)8-15(17)11-20/h3-4,6,8-9,16,19H,2,5,7,10-11H2,1H3/b13-3-/t16-/m0/s1
- Isomeric Smiles
- C/C=C\1/CN2CC[C@H]1C(=C)C3=C(C2)C=C4C=CNC4=C3
- Cas Id
- Ob Score
- Mol Logp
- 3.9629
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7130
- Polar Surface Area
- 19.0300
- Molecular Volume
- 218.8300
- Alogp
- 3.9640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pericalline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pericalline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pericalline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pericalline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(13S,14E)-14-ethylidene-12-methylidene-1,8-diazatetracyclo[11.2.2.03,11.05,9]heptadeca-3(11),4,6,9-tetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
(13S,14E)-14-ethylidene-12-methylidene-1,8-diazatetracyclo[11.2.2.03,11.05,9]heptadeca-3(11),4,6,9-tetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-ethylidene(methylene)[?]
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-ethylidene(methylene)[?]
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Ethano-2H-azocino(4,3-b)indole, 1,3,4,5,6,7-hexahydro-4-ethylidene-6-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Ethano-2H-azocino(4,3-b)indole, 1,3,4,5,6,7-hexahydro-4-ethylidene-6-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Ethano-2H-azocino(4,3-b)indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (R-(E))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Ethano-2H-azocino[4,3-b]indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, [r-(E)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3463-93-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3463-93-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-2,5-ethano-2H-azocino(4,3-b)indole
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-2,5-ethano-2H-azocino(4,3-b)indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 85631
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 85631
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(13S,14E)-14-ethylidene-12-methylidene-1,8-diazatetracyclo[11.2.2.03,11.05,9]heptadeca-3(11),4,6,9-tetraene(E)-ethylidene(methylene)[?]2,5-Ethano-2H-azocino(4,3-b)indole, 1,3,4,5,6,7-hexahydro-4-ethylidene-6-methylene-2,5-Ethano-2H-azocino(4,3-b)indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (R-(E))-2,5-Ethano-2H-azocino[4,3-b]indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, [r-(E)]-3463-93-24-Ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-2,5-ethano-2H-azocino(4,3-b)indoleNSC 85631
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039218HBIN045317
Npass
NPC90723
Tcmid
2056231769
Pub Chem
6436240
Tcmbank
TCMBANKIN041788TCMBANKIN059417
Etcm Ingredient
Pericalline
Itcmdb Generated
ITX-INGREDIENT-B4BEFE3D2A1C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92192
Jx
1.9209
Jy
1.95863
Bic
0.79926
Cic
0.4
Phi
2.60779
Sic
0.90744
Log D
3.964
Sc 0
20
Sc 1
23
Sc 2
34
Alog P
3.964
Chi 0
13.6899
Chi 1
9.77518
Chi 2
8.87788
In Ch I
InChI=1S/C18H20N2/c1-3-13-10-20-7-5-16(13)12(2)17-9-18-14(4-6-19-18)8-15(17)11-20/h3-4,6,8-9,16,19H,2,5,7,10-11H2,1H3/b13-3-/t16-/m0/s1
Mol Wt
264.372
Pmi X
85.0227
Energy
102.49
Sc 3 C
8
Sc 3 P
50
Smiles
CC=C1CN2CCC1C(=C)C3=C(C2)C=C4C=CNC4=C3
Zagreb
114
Chi 3 C
1.27423
Chi 3 P
8.27306
Chi V 0
11.9468
Chi V 1
7.43831
Chi V 2
5.96488
Kappa 1
13.6484
Kappa 2
5.32525
Kappa 3
2.2032
Mol Log P
3.962900000000003
Sc 3 Ch
0
Alog P Mr
85.064
Chi 3 Ch
0
Dipole X
0.27797
Dipole Y
-0.08629
Dipole Z
0.1385
Iac Mean
1.23449
In Ch Ikey
YBWKMVPRGFJPHD-LELDJUSMSA-N
Is Chiral
0
Admet Bbb
0.78
Chi V 3 C
0.77531
Chi V 3 P
4.89565
Es Sum D O
0
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
0
Hbd Count
1
Iac Total
49.3799
Jurs Rasa
0.94658
Jurs Rncg
0.26394
Jurs Rncs
1.50097
Jurs Rpcg
0.25251
Jurs Rpcs
1.34173
Jurs Rpsa
0.05341
Jurs Sasa
434.02
Jurs Tasa
410.836
Jurs Tpsa
23.1841
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
71.2141
Shadow Xz
47.9656
Shadow Yz
32.8137
Shadow Nu
2.2043
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/6713.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.32233
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.98
Kappa 2 Am
4.35358
Kappa 3 Am
1.71703
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.621
Es Sum Aa Nh
3.609
Es Sum Aaa C
2.598
Es Sum Aas C
2.713
Es Sum Aas N
0
Es Sum D Ch2
4.436
Es Sum Dds N
0
Es Sum Ds Ch
2.287
Es Sum Dss C
2.814
Es Sum S Ch3
2.159
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.566
Jurs Dpsa 1
-297.799
Jurs Dpsa 3
26.074
Jurs Fnsa 1
0.84307
Jurs Fnsa 2
-0.94204
Jurs Fnsa 3
-0.05665
Jurs Fpsa 1
0.15692
Jurs Fpsa 2
0.01705
Jurs Fpsa 3
0.00342
Jurs Pnsa 1
365.91
Jurs Pnsa 2
-408.862
Jurs Pnsa 3
-24.5859
Jurs Ppsa 1
68.1104
Jurs Ppsa 3
1.48818
Jurs Wnsa 1
158.812
Jurs Wnsa 2
-177.455
Jurs Wnsa 3
-10.6708
Jurs Wpsa 1
29.5613
Jurs Wpsa 3
0.6459
Num Pi Bonds
0
Admet Psa 2 D
18.407
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.508
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.516
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.964
Admet Ext Ppb
0.832216
Drug Likeness
0.713
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
1
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
1
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.93646
Shadow Xyfrac
0.64526
Shadow Xzfrac
0.57305
Shadow Yzfrac
0.65538
Strain Energy
62.07
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
264.163
Molecular Sasa
466.341
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5832
Shadow Ylength
8.12502
Shadow Zlength
6.16213
Admet Bbb Level
0
Isomeric Smiles
C/C=C\1/CN2CC[C@H]1C(=C)C3=C(C2)C=C4C=CNC4=C3
Molecular Savol
406.409
Num Atom Classes
20
Num Bridge Bonds
11
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.676515
Admet Solubility
-5.771
Canonical Smiles
CC=C1CN2CCC1C(=C)C3=C(C2)C=C4C=CNC4=C3
Herb Alias Names
3463-93-2NSC 85631(13S,14E)-14-ethylidene-12-methylidene-1,8-diazatetracyclo[11.2.2.03,11.05,9]heptadeca-3(11),4,6,9-tetraene2,5-Ethano-2H-azocino(4,3-b)indole, 1,3,4,5,6,7-hexahydro-4-ethylidene-6-methylene-4-Ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-2,5-ethano-2H-azocino(4,3-b)indole2,5-Ethano-2H-azocino(4,3-b)indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (R-(E))-(13S,14E)-14-ethylidene-12-methylidene-1,8-diazatetracyclo(11.2.2.03,11.05,9)heptadeca-3(11),4,6,9-tetraene2,5-Ethano-2H-azocino[4,3-b]indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, [r-(E)]-(E)-ethylidene(methylene)[?]
Minimized Energy
40.42
Molecular Weight
264.160
Molecular Volume
218.83
Molecular Weight
264.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H20N2
Molecular Formula
C18H20N2
Molecular Formula
C18H20N2
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
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
0
Molecular Polar Sasa
33.0972
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.933
Admet Ext Hepatotoxic
-0.800704
Admet Unknown Alog P98
0
Molecular Surface Area
275.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
19.03
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.07
Admet Ext Ppb Applicability#Md
13.1581
Fda Maximum Daily Dose (Fdamdd)
0.900
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9321
Admet Ext Ppb Applicability#Mdpvalue
0.003221
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
13.0982
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.713