Pericalline

PubChem CID: 6436240

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Compound Synonyms	Pericalline, 3463-93-2, NSC 85631, (13S,14E)-14-ethylidene-12-methylidene-1,8-diazatetracyclo[11.2.2.03,11.05,9]heptadeca-3(11),4,6,9-tetraene, 2,5-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)indole, 2,5-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-tetraene, 2,5-Ethano-2H-azocino[4,3-b]indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, [r-(E)]-, (E)-ethylidene(methylene)[?], CHEMBL486306, BDBM50480310, Apparicine, Gomezine, Pericalline, Tabernoschizine, 2,5-Ethano-2H-azocino(4,3-b)indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (R-(E))-(9CI), 2,5-Ethano-2H-azocino[4,3-b]indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (4E,5R)-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	19.0
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2CCC1C(C)C1CC3CCCC3CC1C2
Np Classifier Class	Corynanthe type
Deep Smiles	C/C=C/CNCC[C@H]/6C=C)ccC8)cccc6)[nH]cc5
Heavy Atom Count	20.0
Classyfire Class	Benzene and substituted derivatives
Scaffold Graph Node Level	CC1CN2CCC1C(C)C1CC3NCCC3CC1C2
Classyfire Subclass	Benzazocines
Isotope Atom Count	0.0
Molecular Complexity	439.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Uniprot Id	Q72547
Iupac Name	(13S,14E)-14-ethylidene-12-methylidene-1,8-diazatetracyclo[11.2.2.03,11.05,9]heptadeca-3(11),4,6,9-tetraene
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	2.7
Gsk 4 400 Rule	True
Molecular Formula	C18H20N2
Scaffold Graph Node Bond Level	C=C1CN2CCC1C(=C)c1cc3[nH]ccc3cc1C2
Prediction Swissadme	0.0
Inchi Key	YBWKMVPRGFJPHD-LELDJUSMSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.3333333333333333
Logs	-3.173
Rotatable Bond Count	0.0
Logd	3.345
Synonyms	pericalline
Esol Class	Soluble
Functional Groups	C/C=C(/C)C, CN(C)C, cC(=C)C, c[nH]c
Compound Name	Pericalline
Prediction Hob Swissadme	0.0
Exact Mass	264.163
Formal Charge	0.0
Monoisotopic Mass	264.163
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	264.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	True
Esol	-3.5194064000000003
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
Smiles	C/C=C\1/CN2CC[C@H]1C(=C)C3=C(C2)C=C4C=CNC4=C3
Nring	5.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Np Classifier Superclass	Tryptophan alkaloids

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131. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 131

Plant Connections 131