This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Speciophylline

PubChem CID: 168985

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Speciophylline, Uncarine D, 4697-68-1, Speciophyllin, UNII-ET6RF2PE1P, ET6RF2PE1P, UNCARIN D, NSC 113094, 19-Methyl-2-oxoformosanan-16-carboxylic acid, methyl ester, methyl (1S,4aS,5aR,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, NSC-113094, Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (3beta,7alpha,19alpha,20alpha)-, CHEMBL5177876, CHEBI:81204, DTXSID501319083, FU137521, C17596, Q27155149, SPECIOPHYLLINE (UNCARINE D) (CONSTITUENT OF CAT'S CLAW), SPECIOPHYLLINE (UNCARINE D) (CONSTITUENT OF CAT'S CLAW) [DSC], METHYL (3beta,7alpha,19alpha,20alpha)-19-METHYL-2-OXOFORMOSANAN-16-CARBOXYLATE, (1'S,3S,4a'S,5a'R,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, (3.BETA.,7.ALPHA.,19.ALPHA.,20.ALPHA.)-, METHYL (3.BETA.,7.ALPHA.,19.ALPHA.,20.ALPHA.)-19-METHYL-2-OXOFORMOSANAN-16-CARBOXYLATE
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
Iupac Name methyl (1S,4aS,5aR,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-ZUNJVLJPSA-N
Silicos It Class Soluble
Fcsp3 0.5238095238095238
Logs -2.834
Rotatable Bond Count 2.0
Logd 2.723
Synonyms speciophylline, uncarine d
Esol Class Soluble
Functional Groups CN(C)C, COC(=O)C(C)=COC, cNC(C)=O
Compound Name Speciophylline
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 -3.391478644444445
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