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Deltonin

PubChem CID: 441884

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Compound Synonyms Deltonin, 55659-75-1, 39Y54R152I, CHEBI:4389, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, UNII-39Y54R152I, (3beta,25R)-Spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-, 3-O-.BETA.-D-GLUCOPYRANOSYL(1->4)-(.ALPHA.-L-RHAMNOPYRANOSYL(1->2))-.BETA.-D-GLUCOPYRANOSIDE-DIOSGENIN, beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-, CHEMBL2207416, (2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-((1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol, C08894, DTXSID701319158, 2-[4-Hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, HY-N2283, AKOS040756438, FD74415, MS-31641, CS-0019612, Q27106367, (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-18'-eneoxy]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol, (3 beta,25R)-spirost-5-en-3-yl-O-6-deoxy-beta,25R)-spirost-5-en-3-yl-0-6-deoxy-alpha L-mannopyranosyl-(2)-O-(beta D-gluco pyranosyl-(1-4))-beta D-glucopyranoside, 3-O-BETA-D-GLUCOPYRANOSYL(1->4)-(ALPHA-L-RHAMNOPYRANOSYL(1->2))-BETA-D-GLUCOPYRANOSIDE-DIOSGENIN, BETA-D-GLUCOPYRANOSIDE, (3BETA,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->2)-O-(BETA-D-GLUCOPYRANOSYL-(1->4))-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 256.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1
Np Classifier Class Spirostane steroids
Deep Smiles OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 62.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 1620.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 26.0
Uniprot Id n.a.
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.8
Gsk 4 400 Rule False
Molecular Formula C45H72O17
Scaffold Graph Node Bond Level C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1
Prediction Swissadme 0.0
Inchi Key OLAMGHNQGZIWHZ-YIKYYZBWSA-N
Fcsp3 0.9555555555555556
Logs -3.559
Rotatable Bond Count 8.0
Logd 2.342
Synonyms deltonin
Functional Groups CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC
Compound Name Deltonin
Prediction Hob Swissadme 0.0
Exact Mass 884.477
Formal Charge 0.0
Monoisotopic Mass 884.477
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 885.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.328534800000005
Inchi InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
Nring 9.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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  • 2. Outgoing r'ship FOUND_IN to/from Balanites Roxburghii (Plant) Rel Props:Reference:ISBN:9788172362089
  • 3. Outgoing r'ship FOUND_IN to/from Cyclamen Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 6. Outgoing r'ship FOUND_IN to/from Trillium Camtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Zosima Orientalis (Plant) Rel Props:Reference:ISBN:9780387706375
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