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Rubrofusarin gentiobioside

PubChem CID: 503733

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Compound Synonyms Rubrofusarin gentiobioside, 24577-90-0, Rubrofusarin-6-O-beta-gentiobioside, CHEMBL3634699, Rubrofusarin-6-O-beta-D-gentiobioside, 5-hydroxy-8-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]chromen-4-one, DTXSID301310928, HY-N4177, BDBM50133113, AKOS037515346, DA-77584, MS-30580, CS-0032324, 5-Hydroxy-8-methoxy-2-methyl-4-oxo-4H-benzo[g]chromen-6-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside, 5-Hydroxy-8-methoxy-2-methyl-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-benzo[g]chromen-4-one, 5-hydroxy-8-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-benzo[g]chromen-4-one, 5-HYDROXY-8-METHOXY-2-METHYL-6-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}BENZO[G]CHROMEN-4-ONE
Topological Polar Surface Area 234.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 979.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id P34913
Iupac Name 5-hydroxy-8-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]chromen-4-one
Prediction Hob 0.0
Target Id NPT862
Xlogp -1.0
Molecular Formula C27H32O15
Prediction Swissadme 0.0
Inchi Key JIBJMBHKGBDCPN-IJTBWITGSA-N
Fcsp3 0.5185185185185185
Logs -2.71
Rotatable Bond Count 7.0
Logd -0.385
Compound Name Rubrofusarin gentiobioside
Prediction Hob Swissadme 0.0
Exact Mass 596.174
Formal Charge 0.0
Monoisotopic Mass 596.174
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 596.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.2144022666666694
Inchi InChI=1S/C27H32O15/c1-9-3-12(29)18-13(39-9)5-10-4-11(37-2)6-14(17(10)21(18)32)40-27-25(36)23(34)20(31)16(42-27)8-38-26-24(35)22(33)19(30)15(7-28)41-26/h3-6,15-16,19-20,22-28,30-36H,7-8H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
Smiles CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Obtusifolia (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cassia Absus (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Cassia Acutifolia (Plant) Rel Props:Reference:
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  • 5. Outgoing r'ship FOUND_IN to/from Cassia Angustifolia (Plant) Rel Props:Reference:
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  • 8. Outgoing r'ship FOUND_IN to/from Cassia Carnaval (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Cassia Dentata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cassia Fistula (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Cassia Garrettiana (Plant) Rel Props:Reference:
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  • 15. Outgoing r'ship FOUND_IN to/from Cassia Italica (Plant) Rel Props:Reference:
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  • 20. Outgoing r'ship FOUND_IN to/from Cassia Leptophylla (Plant) Rel Props:Reference:
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  • 22. Outgoing r'ship FOUND_IN to/from Cassia Montana (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Cassia Nodosa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Cassia Obovata (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Cassia Obtusifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Cassia Occidentalis (Plant) Rel Props:Reference:
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  • 28. Outgoing r'ship FOUND_IN to/from Cassia Pumila (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Cassia Quinquangula (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Cassia Renigera (Plant) Rel Props:Reference:
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  • 32. Outgoing r'ship FOUND_IN to/from Cassia Senna (Plant) Rel Props:Reference:
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  • 36. Outgoing r'ship FOUND_IN to/from Cassia Sophera (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Cassia Spectabilis (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Cassia Surattensis (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Erycibe Obtusifolia (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Inula Obtusifolia (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Loeseneriella Obtusifolia (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Neolitsea Cassia (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Senna Auriculata (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Senna Didymobotrya (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Senna Floribunda (Plant) Rel Props:Reference:
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  • 51. Outgoing r'ship FOUND_IN to/from Senna Holosericea (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Senna Insularis (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Senna Italica (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Senna Lindheimeriana (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Senna Montana (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Senna Multiglandulosa (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Senna Multijuga (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 59. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Senna Prostrata (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Senna Septemtrionalis (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Senna Sophera (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Senna Spectabilis (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Senna Surattensis (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Senna Timoriensis (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 68. Outgoing r'ship FOUND_IN to/from Senna Uniflora (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Turraea Obtusifolia (Plant) Rel Props:Reference:
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