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Asclepin

PubChem CID: 441844

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Compound Synonyms Asclepin, Asclepiadin, 3'-O-Acetylcalotropin, 36573-63-4, CHEBI:2867, EINECS 253-110-8, Calotropin, 3'-O-acetyl-, BRN 4897521, (2alpha,3beta,5alpha)-3-((3-O-Acetyl-4,6-dideoxy-D-erythro-hexopyranos-2-ulos-1-yl)oxy) card-20(22)-enolide, [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate, ((1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo(12.11.0.03,12.05,10.015,23.018,22)pentacosan-9-yl) acetate, Asclepin (Asclepiadin), JHW7L2SWU8, CHEMBL445086, DTXSID50957853, BDBM50277171, C08849, Q27105852, (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-9-yl acetate, (2 alpha,3 beta,5 alpha)-3-((3-O-acetyl-4,6-dideoxy-D-erythro-hexopyranos-2-ulos-1-yl)oxy) card-20(22)-enolide, (2alpha(2S,3S,4S,6R),3beta,5alpha)-2,3-((4-Acetoxytetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl)bis(oxy))-14-hydroxy-19-oxocard-20(22)-enolide, (2alpha,3beta,5alpha)-2,3-[[(2S,3S,4S,6R)-4-(Acetyloxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-19-oxocard-20(22)-enolide, 13a-formyl-3a,11a-dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)icosahydro-1h,7ah-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11-yl acetate, Card-20(22)-enolide, 2,3-[[(2S,3S,4S,6R)-4-(acetyloxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-19-oxo-, (2alpha,3beta,5alpha)-, Card-20(22)-enolide, 2,3-[[4-(acetyloxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-19-oxo-, [2alpha(2S,3S,4S,6R),3beta,5alpha]-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 138.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles O=C[C@]C[C@H]O[C@]O)[C@H]O[C@@H]6C[C@@H]%10CC[C@@H][C@@H]%14CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O[C@@H]C[C@@H]6OC=O)C)))))C
Heavy Atom Count 41.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1170.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Uniprot Id P46531
Iupac Name [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.5
Gsk 4 400 Rule False
Molecular Formula C31H42O10
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key OXKMZIABKYHLAR-SVDYBJNLSA-N
Silicos It Class Soluble
Fcsp3 0.8387096774193549
Logs -4.092
Rotatable Bond Count 4.0
Logd 2.575
Synonyms asclepin, asclepin (3'-o-acetylcalotropin), vincetoxin (asclepiadin)
Esol Class Moderately soluble
Functional Groups CC(=O)OC, CC1=CC(=O)OC1, CC=O, CO, C[C@]1(O)OCCO[C@@H]1OC
Compound Name Asclepin
Prediction Hob Swissadme 0.0
Exact Mass 574.278
Formal Charge 0.0
Monoisotopic Mass 574.278
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 574.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.083935400000001
Inchi InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1
Smiles C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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