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Baliospermin

PubChem CID: 442006

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Compound Synonyms Baliospermin, DTXSID90331714, 66583-56-0, [(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate, C09065, ((1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.02,4.06,10.014,16)hexadec-8-en-14-yl) dodecanoate, (1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.0,.0,.0,)hexadec-8-en-14-yl dodecanoic acid, (1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0,.0,.0,]hexadec-8-en-14-yl dodecanoic acid, CHEBI:2987, DTXCID40282808, NS00097308, Q27105913
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 137.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C1CC1CC1C1C3CC3CCC21
Np Classifier Class Tetracyclic diterpenoids, Tigliane diterpenoids
Deep Smiles CCCCCCCCCCCC=O)O[C@@]C[C@@H]C)[C@][C@H][C@@H]6C7C)C)))[C@@H]O[C@]3CO))[C@H][C@][C@H]8C=CC5=O))C))))O))O))))))O
Heavy Atom Count 40.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C1CC1OC1C1C3CC3CCC21
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.1
Gsk 4 400 Rule False
Molecular Formula C32H50O8
Scaffold Graph Node Bond Level O=C1C=CC2C1CC1OC1C1C3CC3CCC21
Prediction Swissadme 0.0
Inchi Key JGUYJMIAKPTIAH-MTAILJIJSA-N
Silicos It Class Moderately soluble
Fcsp3 0.875
Logs -4.311
Rotatable Bond Count 13.0
Logd 4.038
Synonyms baliospermin
Esol Class Moderately soluble
Functional Groups CC(=O)OC, CC1=CCCC1=O, CO, C[C@]1(C)O[C@H]1C
Compound Name Baliospermin
Prediction Hob Swissadme 0.0
Exact Mass 562.351
Formal Charge 0.0
Monoisotopic Mass 562.351
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 562.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.690312800000003
Inchi InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1
Smiles CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Diterpenoids

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