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Salannin

PubChem CID: 6437066

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Compound Synonyms Salannin, 992-20-1, Azadriactin, Margosan-O, Caswell No. 594A, SALANNIN(P), EPA Pesticide Chemical Code 121701, [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate, DTXSID6058500, CHEBI:67309, Azadriactin, Margosan-O, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-2-methylbut-2-enoate, 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(((2E)-2-methyl-1-oxo-2-butenyl)oxy)-, methyl ester, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-, 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-((2-methyl-1-oxo-2-butenyl)oxy)-, methyl ester, (2aalpha,3beta,5beta(E), 5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta)-(+)-, Margosan-O, Azadriactin, Azadirachtin, Neem, ((1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo(9.6.1.02,9.04,8.015,18)octadec-7-en-12-yl) (E)-2-methylbut-2-enoate, (1R,2S,4R,6R,9R,10S,11R,12S,14R,15R,18R)-14-(Acetyloxy)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo(9.6.1.0,.0,.0,)octadec-7-en-12-yl (2E)-2-methylbut-2-enoic acid, (1R,2S,4R,6R,9R,10S,11R,12S,14R,15R,18R)-14-(Acetyloxy)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0,.0,.0,]octadec-7-en-12-yl (2E)-2-methylbut-2-enoic acid, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta(d)naphtho(2,3-b:1,8-b'c')difuran-5-yl (2E)-2-methylbut-2-enoate, C34H44O9, CHEMBL3823041, SCHEMBL19588463, BDBM92411, DTXCID10819928, CJHBVBNPNXOWBA-REXVOHEDSA-N, AKOS040753900, AT40293, DA-67381, FS138000, MS-30583, HY-123026, CS-0079900, Q27104942
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 111.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1
Np Classifier Class Limonoids
Deep Smiles COC=O)C[C@@H][C@@]C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))OC=O)C
Heavy Atom Count 43.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1250.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C34H44O9
Scaffold Graph Node Bond Level C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32
Prediction Swissadme 0.0
Inchi Key CJHBVBNPNXOWBA-REXVOHEDSA-N
Silicos It Class Moderately soluble
Fcsp3 0.6764705882352942
Rotatable Bond Count 9.0
Synonyms salanin, salannin
Esol Class Moderately soluble
Functional Groups C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=C(C)C, COC, COC(C)=O, coc
Compound Name Salannin
Prediction Hob Swissadme 0.0
Exact Mass 596.299
Formal Charge 0.0
Monoisotopic Mass 596.299
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 596.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -5.507591911627909
Inchi InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1
Smiles C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Khaya Senegalensis (Plant) Rel Props:Reference:ISBN:9770972795006
  • 4. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Prunus Pseudocerasus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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