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Kadsulactone A

PubChem CID: 153922

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Compound Synonyms Kadsulactone A, 6-O-Deacetylschisanbilactone A, 132296-71-0, 3H,6H-Cyclopenta(5,6)cyclopropa(1,8a)naphth(2,1-c)oxepin-3-one, 9-((1S)-1-((2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-, (1S,3S,9S,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-7-oxapentacyclo(10.7.0.01,3.03,9.013,17)nonadec-4-en-6-one, (1S,3S,9S,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one, 3H,6H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-3-one, 9-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-, CHEMBL455083, DTXSID80927620, 5-Hydroxy-3a,6,6,13a-tetramethyl-1-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H,11H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCC3C4CCC(CC5CCCC(C)C5)C4CCC34CC24CC1
Np Classifier Class Cycloartane triterpenoids
Deep Smiles O=CC=C[C@@][C@H]CO7)C)C))[C@H]O)C[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H]CC=CC=O)O6))C)))))C))))))C
Heavy Atom Count 35.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC23CC24CCC2C(CC5CCCC(O)O5)CCC2C4CCC3CO1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,3S,9S,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.5
Gsk 4 400 Rule False
Molecular Formula C30H42O5
Scaffold Graph Node Bond Level O=C1C=CC23CC24CCC2C(CC5CC=CC(=O)O5)CCC2C4CCC3CO1
Prediction Swissadme 0.0
Inchi Key APOPUTYAPYVYFW-HLNDSBHSSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8
Logs -4.803
Rotatable Bond Count 2.0
Logd 4.282
Synonyms kadsulactone a
Esol Class Poorly soluble
Functional Groups CC1=CCCOC1=O, CO, COC(=O)C=CC
Compound Name Kadsulactone A
Prediction Hob Swissadme 0.0
Exact Mass 482.303
Formal Charge 0.0
Monoisotopic Mass 482.303
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 482.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.808098200000002
Inchi InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)22-15-20(31)24-26(3,4)35-23(32)10-12-30(24)16-29(22,30)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,22-,24-,27+,28-,29-,30+/m0/s1
Smiles CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@H]([C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)O)C)C
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Hippophae Fructus (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Kadsura Ananosma (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Kadsura Angustifolia (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Kadsura Coccinea (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Kadsura Interior (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Kadsura Japonica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Kadsura Lancilimba (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Kadsura Longipedunculata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Peltigera Canina (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Piper Kadsura (Plant) Rel Props:Reference:
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