Ehretinine

PubChem CID: 336435

Connections displayed (default: 10).

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Compound Synonyms	Ehretinine, 76231-29-3, NSC350856, [(1R,7S,8R)-7-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 4-methoxybenzoate, NSC-350856, P23Z82Y326, (1R,7S,7aR)-7-methyl-hexahydro-1H-pyrrolizin-1-yl 4-methoxybenzoate, UNII-P23Z82Y326, NSC 350856, CHEMBL1987381, RETRONECANOL 4-METHOXYBENZOATE, AKOS040734395, Benzoic acid, 4-methoxy-, hexahydro-7-methyl-1H-pyrroliziN-1-yl ester, (1R-(1alpha,7alpha,7abeta))-, NCI60_003128, Q27286024, BENZOIC ACID, 4-METHOXY-, (1R,7S,7AR)-HEXAHYDRO-7-METHYL-1H-PYRROLIZIN-1-YL ESTER, BENZOIC ACID, 4-METHOXY-, HEXAHYDRO-7-METHYL-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.,7.ALPHA.,7A.BETA.))-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	38.8
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC(CC1CCC2CCCC21)C1CCCCC1
Np Classifier Class	Quinolizidine alkaloids
Deep Smiles	COcccccc6))C=O)O[C@@H]CCN[C@@H]5[C@@H]C)CC5
Heavy Atom Count	20.0
Classyfire Class	Benzene and substituted derivatives
Scaffold Graph Node Level	OC(OC1CCN2CCCC12)C1CCCCC1
Classyfire Subclass	Benzoic acids and derivatives
Isotope Atom Count	0.0
Molecular Complexity	352.0
Database Name	imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	3.0
Iupac Name	[(1R,7S,8R)-7-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 4-methoxybenzoate
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	3.0
Gsk 4 400 Rule	True
Molecular Formula	C16H21NO3
Scaffold Graph Node Bond Level	O=C(OC1CCN2CCCC12)c1ccccc1
Inchi Key	PIRUMYPCEYRZQG-NILFDRSVSA-N
Silicos It Class	Soluble
Rotatable Bond Count	4.0
Synonyms	ehretinine
Esol Class	Soluble
Functional Groups	CN(C)C, cC(=O)OC, cOC
Compound Name	Ehretinine
Exact Mass	275.152
Formal Charge	0.0
Monoisotopic Mass	275.152
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	275.34
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	3.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Inchi	InChI=1S/C16H21NO3/c1-11-7-9-17-10-8-14(15(11)17)20-16(18)12-3-5-13(19-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t11-,14+,15+/m0/s1
Smiles	C[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C3=CC=C(C=C3)OC
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Lysine alkaloids

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Ehretinine

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Phytochemical Properties

Associated Connections 68

Plant Connections 68