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Amataine

PubChem CID: 441539

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Compound Synonyms Amataine, Subssesiline, CHEBI:2625, 31148-60-4, CHEMBL3325767, methyl (1R,2R,6R,17R,21R,23R,31R,37S,41R,43S,46S,47R)-26-methoxy-3,22,38-trioxa-10,20,24,34-tetrazatetradecacyclo[22.20.1.16,17.131,34.01,21.02,6.09,17.011,16.023,31.023,43.025,30.037,41.020,47.041,46]heptatetraconta-8,11,13,15,25(30),26,28-heptaene-8-carboxylate, Grandifoline, methyl ent-6beta,21, 8beta,2', O~8~,8-Cyclovobtusine, C08433, DTXSID50953239, BDBM50044111, Q27105743, 6'beta,21'-triepoxy-17'-methoxy-2,3-didehydro-(7alphaC4'',3'beta)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate, methyl ent-6beta,21, 8beta,2', 6'beta,21'-triepoxy-17'-methoxy-2,3-didehydro-(7alphaC4'',3'beta)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 85.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCC34CCCC3C35CC6CC78CCCC7CCC7CCC9(C%10CCCCC%10C(C3)C69CC5C3CCC12C34)C78
Np Classifier Class Aporphine alkaloids, Aspidosperma type
Deep Smiles COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@@][C@H]N9CC%12)))O[C@][C@H]C6)C[C@@][C@H][C@]6ccN9C%13))cOC))ccc6))))))CCN5CC[C@@H]9OCC%12)))))))))))))))))))))))))cccc6
Heavy Atom Count 53.0
Classyfire Class Aspidospermatan-type alkaloids
Scaffold Graph Node Level C1CCC2C(C1)NC1CCC34CCOC3C35CC6CC78CCOC7CCN7CCC9(C%10CCCCC%10N(C3)C69OC5N3CCC12C34)C78
Isotope Atom Count 0.0
Molecular Complexity 1730.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Uniprot Id Q8R4D5, Q8NER1
Iupac Name methyl (1R,2R,6R,17R,21R,23R,31R,37S,41R,43S,46S,47R)-26-methoxy-3,22,38-trioxa-10,20,24,34-tetrazatetradecacyclo[22.20.1.16,17.131,34.01,21.02,6.09,17.011,16.023,31.023,43.025,30.037,41.020,47.041,46]heptatetraconta-8,11,13,15,25(30),26,28-heptaene-8-carboxylate
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 4.5
Gsk 4 400 Rule False
Molecular Formula C43H48N4O6
Scaffold Graph Node Bond Level C1=C2Nc3ccccc3C23CCN2C4OC56C7CC4(CN5c4ccccc4C64CCN5CCC6OCCC6(C7)C54)C4OCCC4(C1)C23
Inchi Key RZBFPDQKWUWUCK-SFUBKHQQSA-N
Silicos It Class Poorly soluble
Rotatable Bond Count 3.0
Synonyms amataine
Esol Class Poorly soluble
Functional Groups CN(C)C, COC, cN1CC[C@H](N(C)C)O[C@]1(C)C, cNC(C)=C(C)C(=O)OC, cOC
Compound Name Amataine
Exact Mass 716.357
Formal Charge 0.0
Monoisotopic Mass 716.357
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 716.9
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1
Smiles COC1=CC=CC2=C1N3C[C@@]45C[C@H]6[C@]3([C@]27CCN8[C@H]7[C@@]9(C6)CCO[C@H]9CC8)O[C@H]4N1CC[C@@]23[C@@H]1[C@@]1([C@H]5OCC1)CC(=C2NC1=CC=CC=C31)C(=O)OC
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tryptophan alkaloids, Tyrosine alkaloids

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