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Gracillin

PubChem CID: 159861

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Compound Synonyms Gracillin, 19083-00-2, CCRIS 4124, NSC 698787, CHEBI:5528, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-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-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-, 2-[5-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-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-, Diosgenyl rhamnopyranosyl-1-2-(glucopyranosyl-1-3)glucopyranoside, Gracillin (Standard), CHEMBL500045, SCHEMBL4661659, HY-N0706R, DTXSID301031114, HY-N0706, s3915, AKOS032962645, CCG-270556, CS-5792, OG59524, AS-74972, DA-73864, C08901, Q1541130, diosgenin-alpha-L-rhamnopyranosyl (1----2)-beta-D-glucopyranosyl (1----3)-beta-D-glucopyranoside
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(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)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))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))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(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2OC2CCCCO2)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
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-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-4-[(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 1.4
Gsk 4 400 Rule False
Molecular Formula C45H72O17
Scaffold Graph Node Bond Level C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1
Prediction Swissadme 0.0
Inchi Key YQEMAEKYNNOCBY-IEMDQPGHSA-N
Fcsp3 0.9555555555555556
Logs -3.492
Rotatable Bond Count 8.0
Logd 2.272
Synonyms gracillin
Functional Groups CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC
Compound Name Gracillin
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 -5.675034800000006
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(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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

  • 1. Outgoing r'ship FOUND_IN to/from Cheilocostus Speciosus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 2. Outgoing r'ship FOUND_IN to/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Lepidium Campestre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Lilium Regale (Plant) Rel Props:Reference:ISBN:9788172362461
  • 7. Outgoing r'ship FOUND_IN to/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Polygonatum Zanlanscianense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Smilax China (Plant) Rel Props:Reference:ISBN:9788172363093
  • 10. Outgoing r'ship FOUND_IN to/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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