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Periplocin

PubChem CID: 14463159

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Compound Synonyms Periplocin, 13137-64-9, Periplocoside, Glucoperiplocymarin, UNII-199X940O3K, PERIPLOCIN [MI], 199X940O3K, Periplogenin + D-cymarose + D-glucose, BRN 0075742, 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, Periplogenin + D-cymarose + D-glucose [German], 4-18-00-02439 (Beilstein Handbook Reference), Card-20(22)-enolide, 3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-, (3beta,5beta)-, PERIPLOGENIN 3-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4)-.BETA.-D-CYMAROPYRANOSIDE), CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-3-O-METHYL-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-, (3.BETA.,5.BETA.)-, Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-, (3-beta,5-beta)-, Periplocin?, 3-((3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-4-O-BETA-D-GLUCOPYRANOSYL-3-O-METHYL-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-, (3BETA,5BETA)-, Periplocin (Standard), SCHEMBL25639507, HY-N1381R, DTXSID501030586, HY-N1381, MSK169180, s9181, AKOS030573522, CCG-270383, FP63150, AC-34379, AS-75113, DA-56701, CS-0016801, Q27252090, PERIPLOGENIN 3-O-(BETA-D-GLUCOPYRANOSYL-(1->4)-BETA-D-CYMAROPYRANOSIDE), 4-((3S,5S,8R,9S,10R,13R,14S,17R)-5,14-Dihydroxy-3-(((2R,4S,5R,6R)-4-methoxy-6-methyl-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one, PeriplocinGlucoperiplocymarin, 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 194.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles CO[C@H]C[C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C
Heavy Atom Count 49.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1280.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -0.4
Gsk 4 400 Rule False
Molecular Formula C36H56O13
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key KWBPKUMWVXUSCA-AXQDKOMKSA-N
Silicos It Class Soluble
Fcsp3 0.9166666666666666
Logs -3.408
Rotatable Bond Count 7.0
Logd 1.775
Synonyms periplocin
Esol Class Soluble
Functional Groups CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC
Compound Name Periplocin
Prediction Hob Swissadme 0.0
Exact Mass 696.372
Formal Charge 0.0
Monoisotopic Mass 696.372
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 696.8
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.4715522000000036
Inchi InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Iphigenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Strophanthus Kombe (Plant) Rel Props:Reference:ISBN:9788185042084
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