Aporeine

PubChem CID: 800239

Connections displayed (default: 10).

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Compound Synonyms	aporeine, Aporrheine, 2030-53-7, (+)-Roemerine, Apo-rheine, D-Isoremerine, D-Remerine, Aporeine [MI], (+)-Aporheine, S-(+)-Roemerine, 1,2-Methylenedioxyaporphine, Aporheine, UNII-9C0X3XW6QA, 9C0X3XW6QA, (7aS)-6,7,7a,8-Tetrahydro-7-methyl-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene, (12S)-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaene, Roemerine, (S)-isomer, SCHEMBL678048, CHEMBL2365576, 7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline #, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aS,12aS)-, FS-9459, DA-70998, Q27272338, (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0(2),?.0?,(2)?.0(1)?,(1)?]icosa-1,6,8(20),14(19),15,17-hexaene
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	21.7
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13
Np Classifier Class	Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles	CNCCcc[C@@H]6Ccccccc6-c%10ccc%14)OCO5
Heavy Atom Count	21.0
Classyfire Class	Aporphines
Scaffold Graph Node Level	C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31
Isotope Atom Count	0.0
Molecular Complexity	414.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Uniprot Id	P28335, P41595, P28223, P35348, P35368, P25100, n.a.
Iupac Name	(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Alkaloids and derivatives
Xlogp	3.3
Gsk 4 400 Rule	True
Molecular Formula	C18H17NO2
Scaffold Graph Node Bond Level	c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4
Prediction Swissadme	0.0
Inchi Key	JCTYWRARKVGOBK-AWEZNQCLSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.3333333333333333
Logs	-3.564
Rotatable Bond Count	0.0
Logd	2.956
Synonyms	(+)-roemerine(aporheine), aporeine, roemerine, (+)-
Esol Class	Moderately soluble
Functional Groups	CN(C)C, c1cOCO1
Compound Name	Aporeine
Prediction Hob Swissadme	0.0
Exact Mass	279.126
Formal Charge	0.0
Monoisotopic Mass	279.126
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	279.3
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-4.073758942857143
Inchi	InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1
Smiles	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=CC=C54)OCO3
Nring	5.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Tyrosine alkaloids

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Phytochemical Properties

Associated Connections 99

Plant Connections 99