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Dinoxin B

PubChem CID: 51041991

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Compound Synonyms Dinoxin B, CHEBI:70027, (2R)-2-((1R)-2-hydroxy-1-((8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)ethyl)-4-methyl-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2,3-dihydropyran-6-one, (2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one, CHEMBL1689424, Q27138369, 12,21-dihydroxy-1-oxowitha-2,5,24-trienolide-27-O-beta-D-glucopyranoside
Topological Polar Surface Area 183.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1270.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 14.0
Uniprot Id n.a.
Iupac Name (2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
Nih Violation False
Prediction Hob 0.0
Xlogp 0.9
Is Pains False
Molecular Formula C34H48O11
Prediction Swissadme 0.0
Inchi Key LZMUHRZRHBVVTP-MHEOYVQJSA-N
Fcsp3 0.7647058823529411
Logs -3.461
Rotatable Bond Count 7.0
Logd 1.801
Compound Name Dinoxin B
Prediction Hob Swissadme 0.0
Exact Mass 632.32
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 632.32
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 632.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -3.8680314000000036
Inchi InChI=1S/C34H48O11/c1-16-11-24(44-31(42)20(16)15-43-32-30(41)29(40)28(39)25(14-36)45-32)19(13-35)22-10-9-21-18-8-7-17-5-4-6-26(37)33(17,2)23(18)12-27(38)34(21,22)3/h4,6-7,18-19,21-25,27-30,32,35-36,38-41H,5,8-15H2,1-3H3/t18-,19-,21-,22+,23-,24+,25+,27+,28+,29-,30+,32+,33-,34-/m0/s1
Smiles CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Datura Alba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Datura Arborea (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Datura Fastuosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Datura Ferox (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Datura Innoxia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all; Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Datura Metel (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Datura Quercifolia (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Datura Stramonium (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Datura Tatula (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Datura Wrightii (Plant) Rel Props:Reference:
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