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Dichrostachine H

PubChem CID: 44557215

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Compound Synonyms Dichrostachine H, (1R,4aR,5R,7S,8aR)-5-(((1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)methyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde, (1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde, CHEMBL1077623
Topological Polar Surface Area 147.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1420.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id n.a.
Iupac Name (1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
Prediction Hob 0.0
Xlogp 4.1
Molecular Formula C36H40O9
Prediction Swissadme 0.0
Inchi Key AXSSBKMBBDXDQZ-AOIUAGPTSA-N
Fcsp3 0.5
Logs -2.215
Rotatable Bond Count 5.0
Logd 1.375
Compound Name Dichrostachine H
Prediction Hob Swissadme 0.0
Exact Mass 616.267
Formal Charge 0.0
Monoisotopic Mass 616.267
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 616.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -5.558127844444447
Inchi InChI=1S/C36H40O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-17,21-24,29,38-40H,2,6,8-10,13-14H2,1,3-5H3/t21-,22+,23-,24-,29-,34-,35+,36-/m0/s1
Smiles CC1=CC[C@H]2C(=O)C(=CC(=O)[C@]2([C@@H]1C[C@H]3C(=C)[C@H](C[C@@H]4[C@@]3(CCC[C@@]4(C)C=O)C)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Callerya Cinerea (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cotula Cinerea (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Cupania Cinerea (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Cyanthillium Cinerea (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Dichrostachys Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Erica Cinerea (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Eucalyptus Cinerea (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Genista Cinerea (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Juglans Cinerea (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Knema Cinerea (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Roylea Cinerea (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vatica Cinerea (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vernonia Cinerea (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Viola Cinerea (Plant) Rel Props:Reference:
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