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(1S,3R,5S,7R,8S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-8,9,10,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

PubChem CID: 101710282

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Compound Synonyms CHEMBL4743046
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 152.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles O=C[C@]C[C@H]O[C@]O)[C@H]O[C@@H]6C[C@@H]%10CC[C@@H][C@@H]%14CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O[C@@H][C@H][C@H]6O))O))C
Heavy Atom Count 39.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (1S,3R,5S,7R,8S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-8,9,10,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.0
Gsk 4 400 Rule False
Molecular Formula C29H40O10
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key LYSHVSOMKBORDM-NFYSVIEISA-N
Silicos It Class Soluble
Fcsp3 0.8620689655172413
Logs -3.414
Rotatable Bond Count 2.0
Logd 1.434
Synonyms calotoxin
Esol Class Soluble
Functional Groups CC1=CC(=O)OC1, CC=O, CO, CO[C@H]1OCCO[C@]1(C)O
Compound Name (1S,3R,5S,7R,8S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-8,9,10,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 548.262
Formal Charge 0.0
Monoisotopic Mass 548.262
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 548.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.958299800000003
Inchi InChI=1S/C29H40O10/c1-14-23(32)24(33)29(35)25(37-14)38-20-10-16-3-4-19-18(27(16,13-30)11-21(20)39-29)5-7-26(2)17(6-8-28(19,26)34)15-9-22(31)36-12-15/h9,13-14,16-21,23-25,32-35H,3-8,10-12H2,1-2H3/t14-,16+,17-,18+,19-,20-,21-,23-,24-,25+,26-,27-,28+,29+/m1/s1
Smiles C[C@@H]1[C@H]([C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)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 Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Calotropis Gigantea (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361150; ISBN:9788185042053
  • 5. Outgoing r'ship FOUND_IN to/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Pergularia Daemia (Plant) Rel Props:Reference:ISBN:9788185042053
  • 7. Outgoing r'ship FOUND_IN to/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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