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Ptaquiloside

PubChem CID: 13962857

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Compound Synonyms PTAQUILOSIDE, 87625-62-5, Braxin C, CCRIS 1591, F0MN9S5699, PTAQUILOSIDE [MI], (2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one, PTAQUILOSIDE [IARC], DTXSID20892005, PTAQUILOSIDE (IARC), (2R,3AR,4S,7AR)-7A-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,3A,4,7A-TETRAHYDRO-4-HYDROXY-2,4,6-TRIMETHYLSPIRO(CYCLOPROPANE-1,5-(5H)INDEN)-3(2H)-ONE, piro(cyclopropane-1,5'-(5H)indan)-3'(2'H)-one, 7'a-(beta-D-glucopyranosyloxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',4',6'-trimethyl-, (2'R-(2'alpha,3'aalpha,4'beta.7'aalpha))-, Spiro(cyclopropane-1,5'-(5H)indan)-3'(2'H)-one, 7'a-(beta-D-glucopyranosyloxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',4',6'-trimethyl-, (2'R,3'aR,4'S,7'aR)-, Spiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, 1',3'-alpha,4',7'-alpha-tetrahydro-7'-alpha-(beta-D-glucopyranosyloxy)-4'-hydroxy-2',4',6'-trimethyl-, SPIRO(CYCLOPROPANE-1,5'-(5H)INDEN)-3'(2'H)-ONE, 7'A-(.BETA.-D-GLUCOPYRANOSYLOXY)-1',3'A,4',7'A-TETRAHYDRO-4'-HYDROXY-2',4',6'-TRIMETHYL-, (2'R,3'AR,4'S,7'AR)-, UNII-F0MN9S5699, (2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(3,7a-dihydro-2H-indene-6,1'-cyclopropane)-1-one, Spiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, 7'a-(beta-D-glucopyranosyloxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',4',6'-trimethyl-, Ptaquiloside (Braxin C), SCHEMBL3993356, DTXCID801035935, GLXC-19158, C20H30O8, HY-N7882, AKOS040762234, FP159309, CS-0138739, NS00066985, (2R,3AR,4S,7AR)-7A-(BETA-D-GLUCOPYRANOSYLOXY)-1,3A,4,7A-TETRAHYDRO-4-HYDROXY-2,4,6-TRIMETHYLSPIRO(CYCLOPROPANE-1,5-(5H)INDEN)-3(2H)-ONE, SPIRO(CYCLOPROPANE-1,5'-(5H)INDEN)-3'(2'H)-ONE, 7'A-(BETA-D-GLUCOPYRANOSYLOXY)-1',3'A,4',7'A-TETRAHYDRO-4'-HYDROXY-2',4',6'-TRIMETHYL-, (2'R,3'AR,4'S,7'AR)-
Topological Polar Surface Area 137.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 702.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
Prediction Hob 1.0
Xlogp -1.3
Molecular Formula C20H30O8
Prediction Swissadme 0.0
Inchi Key GPHSJPVUEZFIDE-YVPLJZHISA-N
Fcsp3 0.85
Logs -1.395
Rotatable Bond Count 3.0
Logd -0.405
Compound Name Ptaquiloside
Prediction Hob Swissadme 0.0
Exact Mass 398.194
Formal Charge 0.0
Monoisotopic Mass 398.194
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 398.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.2871024000000002
Inchi InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1
Smiles C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0