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Cyclamin

PubChem CID: 441916

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Compound Synonyms Cyclamin, CHEBI:3987, C08938, CHEMBL373379, DTXSID301318584, NS00093701, Q27106281
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 422.0
Hydrogen Bond Donor Count 15.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CC(CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)CCC2CC2CCC3C(CCC4C3CCC35CCC6(CCCCC63)CCC45)C2)CC1
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6C[C@@]C)C=O))CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 85.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC35OCC6(CCCCC63)CCC45)C2)OC1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 2340.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 34.0
Uniprot Id n.a.
Iupac Name (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -2.7
Gsk 4 400 Rule False
Molecular Formula C58H94O27
Scaffold Graph Node Bond Level C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC35OCC6(CCCCC63)CCC45)C2)OC1
Prediction Swissadme 0.0
Inchi Key JPEQATLMKATGAQ-JOONIPAFSA-N
Fcsp3 0.9827586206896552
Logs -3.022
Rotatable Bond Count 14.0
Logd 0.775
Synonyms cyclamin
Functional Groups CC=O, CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name Cyclamin
Prediction Hob Swissadme 0.0
Exact Mass 1222.6
Formal Charge 0.0
Monoisotopic Mass 1222.6
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1223.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -4.8187506000000075
Inchi InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1
Smiles C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O
Nring 11.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Anagallis Arvensis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361266
  • 2. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cycas Circinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cyclamen Hederifolium (Plant) Rel Props:Reference:ISBN:9788185042053
  • 6. Outgoing r'ship FOUND_IN to/from Cyclamen Persicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cyclamen Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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