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Calotropin

PubChem CID: 16142

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Compound Synonyms CALOTROPIN, Pecilocerin A, Pekilocerin A, 1986-70-5, HSDB 3470, UNII-3XK21U1BZS, 3XK21U1BZS, NSC 143925, CHEBI:3329, CALOTROPIN [MI], (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-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, DTXSID10173613, NSC-143925, Card-20(22)-enolide, 14-hydroxy-19-oxo-3,2-((tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-2,3-diyl)bis(oxy))-, (2alpha(2S,4S,6R),3beta,5alpha)-, (2.ALPHA.,3.BETA.,5.ALPHA.)-14-HYDROXY-19-OXO-2,3-(((2S,3S,4S,6R)-TETRAHYDRO-3,4-DIHYDROXY-6-METHYL-2H-PYRAN-3,2-DIYL)BIS(OXY))CARD-20(22)-ENOLIDE, CARD-20(22)-ENOLIDE, 14-HYDROXY-19-OXO-2,3-(((2S,3S,4S,6R)-TETRAHYDRO-3,4-DIHYDROXY-6-METHYL-2H-PYRAN-3,2-DIYL)BIS(OXY))-, (2.ALPHA.,3.BETA.,5.ALPHA.)-, (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-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, (1S,3R,7R,9S,10S,14R,15S,18R,19R,22S)-9,10,22-trihydroxy-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, (1S,3R,7R,9S,10S,14R,15S,18R,19R,22S)-9,10,22-trihydroxy-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, POKILOCERIN A, SCHEMBL868547, CHEMBL495949, DTXCID4096104, BDBM50277173, NS00094620, C08855, Q27106025, (2ALPHA,3BETA,5ALPHA)-14-HYDROXY-19-OXO-2,3-(((2S,3S,4S,6R)-TETRAHYDRO-3,4-DIHYDROXY-6-METHYL-2H-PYRAN-3,2-DIYL)BIS(OXY))CARD-20(22)-ENOLIDE, CARD-20(22)-ENOLIDE, 14-HYDROXY-19-OXO-2,3-(((2S,3S,4S,6R)-TETRAHYDRO-3,4-DIHYDROXY-6-METHYL-2H-PYRAN-3,2-DIYL)BIS(OXY))-, (2ALPHA,3BETA,5ALPHA)-, CARD-20(22)-ENOLIDE, 14-HYDROXY-19-OXO-3,2-((TETRAHYDRO-3,4-DIHYDROXY-6-METHYL-2H-PYRAN-2,3-DIYL) BIS(OXY))-, (2ALPHA(2S,4S,6R),3BETA,5ALPHA)-, Card20(22)enolide, 14hydroxy19oxo3,2((tetrahydro3,4dihydroxy6methyl2Hpyran2,3diyl)bis(oxy)), (2alpha(2S,4S,6R),3beta,5alpha)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 132.0
Hydrogen Bond Donor Count 3.0
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[C@H]O[C@H]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))))C
Heavy Atom Count 38.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Uniprot Id n.a., P46531
Iupac Name (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-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 True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.9
Gsk 4 400 Rule False
Molecular Formula C29H40O9
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key OWPWFVVPBYFKBG-NYVHBPEFSA-N
Silicos It Class Soluble
Fcsp3 0.8620689655172413
Logs -3.675
Rotatable Bond Count 2.0
Logd 2.414
Synonyms calotropin
Esol Class Soluble
Functional Groups CC1=CC(=O)OC1, CC=O, CO, C[C@]1(O)OCCO[C@@H]1OC
Compound Name Calotropin
Prediction Hob Swissadme 0.0
Exact Mass 532.267
Formal Charge 0.0
Monoisotopic Mass 532.267
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 532.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.5962060000000027
Inchi InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1
Smiles C[C@@H]1C[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
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
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:https://www.ncbi.nlm.nih.gov/pubmed/27173346
  • 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:9788172361150; 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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