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28-Deoxonimbolide

PubChem CID: 14467538

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Compound Synonyms 28-Deoxonimbolide, 126005-94-5, CHEBI:67307, 2H,5H-Cyclopenta[b]furo[2',3',4':4,5]naphtho[2,3-d]furan-6-acetic acid, 8-(3-furanyl)-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2a,5a,6a,7-tetramethyl-5-oxo-, methyl ester, (2aR,5aR,6S,6aR,8R,9aR,10aS,10bR,10cS)-, methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate, nimbolide, 28-deoxo-, methyl [(2aR,5aR,6S,6aR,8R,9aR,10aS,10bR,10cS)-8-(furan-3-yl)-2a,5a,6a,7-tetramethyl-5-oxo-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2H,5H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-6-yl]acetate, methyl ((2aR,5aR,6S,6aR,8R,9aR,10aS,10bR,10cS)-8-(furan-3-yl)-2a,5a,6a,7-tetramethyl-5-oxo-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2H,5H-cyclopenta(d)naphtho(2,3-b:1,8-b'c')difuran-6-yl)acetate, methyl 2-((1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo(9.6.1.02,9.04,8.015,18)octadeca-7,13-dien-10-yl)acetate, Methyl 2-((1R,2S,4R,6R,9R,10S,11R,15S,18R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo(9.6.1.0,.0,.0,)octadeca-7,13-dien-10-yl)acetic acid, Methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15S,18R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.0,.0,.0,]octadeca-7,13-dien-10-yl]acetic acid, CHEMBL485455, 2H,5H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2a,5a,6a,7-tetramethyl-5-oxo-, methyl ester, (2aR-(2aalpha,5aalpha,6alpha,6aalpha,8beta,9abeta,10alpha,10balpha,10cbeta))-, HY-N1710, AKOS040761042, FS-9378, 2H,5H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2a,5a,6a,7-tetramethyl-5-oxo-, methyl ester, (2aR-(2aalpha,5aalpha,6alpha,6aalpha,8beta,9abeta,10alpha,10balpha,10c.beta)), CS-0017372, Q27135764
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 75.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCC3C4CC5CC(C6CCCC6)CC5C4CC1C23
Np Classifier Class Limonoids
Deep Smiles COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@H][C@@H][C@]6C)C=O)C=C[C@@]6C)CO9
Heavy Atom Count 33.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2COC3C4OC5CC(C6CCOC6)CC5C4CC1C23
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 968.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.4
Gsk 4 400 Rule False
Molecular Formula C27H32O6
Scaffold Graph Node Bond Level O=C1C=CC2COC3C4OC5CC(c6ccoc6)C=C5C4CC1C23
Prediction Swissadme 1.0
Inchi Key CWGBIWRWBCYASK-LMHNVORZSA-N
Silicos It Class Moderately soluble
Fcsp3 0.6296296296296297
Logs -5.072
Rotatable Bond Count 4.0
Logd 2.57
Synonyms 28-deoxonimbolide
Esol Class Moderately soluble
Functional Groups CC(C)=C(C)C, CC=CC(C)=O, COC, COC(C)=O, coc
Compound Name 28-Deoxonimbolide
Prediction Hob Swissadme 0.0
Exact Mass 452.22
Formal Charge 0.0
Monoisotopic Mass 452.22
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 452.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.024812612121213
Inchi InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1
Smiles CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC[C@@]6(C=CC5=O)C)C)CC(=O)OC)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 Acacia Indica (Plant) Rel Props:Reference:
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  • 69. Outgoing r'ship FOUND_IN to/from Melia Azadirachta (Plant) Rel Props:Reference:
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  • 75. Outgoing r'ship FOUND_IN to/from Nymphoides Indica (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Pavetta Indica (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Periploca Indica (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Perotis Indica (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Persea Indica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Physalis Indica (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Plantago Indica (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Pluchea Indica (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Plumbago Indica (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Pouzolzia Indica (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Pristimera Indica (Plant) Rel Props:Reference:
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  • 93. Outgoing r'ship FOUND_IN to/from Rothia Indica (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Sacciolepis Indica (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Saraca Indica (Plant) Rel Props:Reference:
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