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Isopteropodine

PubChem CID: 9885603

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Compound Synonyms Isopteropodine, uncarine E, 5171-37-9, allo-Isopteropodine, Isopteropodin, 7-Isopteropodine, UNII-J9IZ1U593L, J9IZ1U593L, NSC 601678, CHEBI:81205, NSC-601678, methyl (1S,4aS,5aS,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate, Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (7alpha,19alpha,20alpha)-, ISOPTEROPODINE (USP-RS), ISOPTEROPODINE [USP-RS], UNCARINEE, (1'S,3S,4'aS,5'aS,10'aS)-1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxospiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid methyl ester, Methyl (1'S,3S,4a'S,5a'S,10a'S)-1'-methyl-2-oxo-4a',5',5a',7',8',10a'-hexahydro-1'H,10'H-spiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate, SMR000232333, SPIRO(3H-INDOLE-3,6'(4'AH)-(1H)PYRANO(3,4-F)INDOLIZINE)-4'-CARBOXYLIC ACID, 1,2,5',5'A,7',8',10',10'A-OCTAHYDRO-1'-METHYL-2-OXO-, METHYL ESTER, (1'S,3S,4'AS,5'AS,10'AS)-, Isopteropodine (Standard), MLS000563440, MLS000728615, CHEMBL562222, HY-N4157R, DTXSID201317264, HMS2226O10, HY-N4157, AKOS040760477, DA-74582, FI137502, MS-25902, CS-0032252, C17597, Q27155150, ISOPTEROPODINE (UNCARINE A) (CONSTITUENT OF CAT'S CLAW), Isopteropodine, United States Pharmacopeia (USP) Reference Standard, ISOPTEROPODINE (UNCARINE A) (CONSTITUENT OF CAT'S CLAW) [DSC], (1'S,3S,4a'S,5a'S,10a'S)-methyl 1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate, FORMOSANAN-16-CARBOXYLIC ACID, 19-METHYL-2-OXO-, METHYL ESTER, (7.ALPHA.,19.ALPHA.,20.ALPHA.)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 67.9
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12
Np Classifier Class Corynanthe type, Simple indole alkaloids
Deep Smiles COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@@]5C=O)Ncc5cccc6))))))))))))))))C
Heavy Atom Count 27.0
Classyfire Class Indolizidines
Scaffold Graph Node Level OC1NC2CCCCC2C12CCN1CC3COCCC3CC12
Isotope Atom Count 0.0
Molecular Complexity 692.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P83916, O75496, P63092
Iupac Name methyl (1S,4aS,5aS,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.6
Gsk 4 400 Rule True
Molecular Formula C21H24N2O4
Scaffold Graph Node Bond Level O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12
Prediction Swissadme 1.0
Inchi Key JMIAZDVHNCCPDM-PFDNRQJHSA-N
Silicos It Class Soluble
Fcsp3 0.5238095238095238
Logs -2.569
Rotatable Bond Count 2.0
Logd 2.509
Synonyms isopteropodine
Esol Class Soluble
Functional Groups CN(C)C, COC(=O)C(C)=COC, cNC(C)=O
Compound Name Isopteropodine
Prediction Hob Swissadme 1.0
Exact Mass 368.174
Formal Charge 0.0
Monoisotopic Mass 368.174
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 368.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.385229044444445
Inchi InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1
Smiles C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tryptophan alkaloids

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