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Methyl aloesinyl cinnamate

PubChem CID: 9958939

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Compound Synonyms Methyl aloesinyl cinnamate, 175413-23-7, Aloe C-glucosylchromone, CHEBI:65388, 9611Y0JY0W, (1S)-1,5-anhydro-1-{2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-4H-chromen-8-yl}-2-O-[(2E)-3-phenylprop-2-enoyl]-D-glucitol, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-phenylprop-2-enoate, 8-[C-beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl]-2-[(R)-2-hydroxypropyl]-7-methoxy-5-methylchromone, UNII-9611Y0JY0W, CHEMBL517930, DTXSID00169984, 4H-1-Benzopyran-4-one, 2-((2R)-2-hydroxypropyl)-7-methoxy-5-methyl-8-(2-O-((2E)-1-oxo-3-phenyl-2-propen-1-yl)-beta-D-glucopyranosyl)-, 4H-1-Benzopyran-4-one, 2-((2R)-2-hydroxypropyl)-7-methoxy-5-methyl-8-(2-O-((2E)-1-oxo-3-phenyl-2-propenyl)-beta-D-glucopyranosyl)-, 4H-1-Benzopyran-4-one, 2-(2-hydroxypropyl)-7-methoxy-5-methyl-8-((E)-2-O-(1-oxo-3-phenyl-2-propenyl)-beta-D-glucopyranosyl)-, (R)-, Q27133833, 4H-1-BENZOPYRAN-4-ONE, 2-((2R)-2-HYDROXYPROPYL)-7-METHOXY-5-METHYL-8-(2-O-((2E)-1-OXO-3-PHENYL-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)-, 4H-1-BENZOPYRAN-4-ONE, 2-((2R)-2-HYDROXYPROPYL)-7-METHOXY-5-METHYL-8-(2-O-((2E)-1-OXO-3-PHENYL-2-PROPENYL)-.BETA.-D-GLUCOPYRANOSYL)-, 4H-1-BENZOPYRAN-4-ONE, 2-(2-HYDROXYPROPYL)-7-METHOXY-5-METHYL-8-((E)-2-O-(1-OXO-3-PHENYL-2-PROPENYL)-.BETA.-D-GLUCOPYRANOSYL)-, (R)-
Topological Polar Surface Area 152.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 912.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-phenylprop-2-enoate
Nih Violation False
Prediction Hob 0.0
Xlogp 2.1
Is Pains False
Molecular Formula C29H32O10
Prediction Swissadme 0.0
Inchi Key YDJIHVUNYBLYLF-CNYNUZHASA-N
Fcsp3 0.3793103448275862
Rotatable Bond Count 9.0
Compound Name Methyl aloesinyl cinnamate
Prediction Hob Swissadme 0.0
Exact Mass 540.2
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 540.2
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 540.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -3.7263927435897446
Inchi InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3/b10-9+/t16-,21-,25-,26+,28+,29-/m1/s1
Smiles CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=CC=C4)OC
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aloe (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Abyssinica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Arborescens (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Ballyi (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Aloe Christianii (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aloe Deltoideodonta (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Aloe Indica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Aloe Littoralis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Aloe Marlothii (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Aloe Microstigma (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Aloe Nobilis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Aloe Perryi (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Aloe Ruspoliana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Aloe Saponaria (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Aloe Socotrina (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Aloe Succotrina (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Aloe Vulgaris (Plant) Rel Props:Reference:
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