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Mulberrofuran H

PubChem CID: 20056162

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Compound Synonyms Mulberrofuran H, 89199-99-5, 5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol, 5-(6-hydroxy-1-benzofuran-2-yl)-2-((1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo(7.3.1.02,7)trideca-2(7),3,5,10-tetraen-11-yl)benzene-1,3-diol, (+)-Mulberrofuran H, CHEMBL563553, SCHEMBL12812839, BDBM50480478, AKOS032948970, FS-7734, 5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0,trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol
Topological Polar Surface Area 103.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 758.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id n.a., Q16665, Q99814
Iupac Name 5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol
Prediction Hob 1.0
Target Id NPT211
Xlogp 4.8
Molecular Formula C27H22O6
Prediction Swissadme 0.0
Inchi Key ZVTKGVROAGDVCH-OQRWROFFSA-N
Fcsp3 0.1851851851851851
Logs -3.546
Rotatable Bond Count 2.0
Logd 3.743
Compound Name Mulberrofuran H
Prediction Hob Swissadme 0.0
Exact Mass 442.142
Formal Charge 0.0
Monoisotopic Mass 442.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 442.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -5.952504490909092
Inchi InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16-,27-/m0/s1
Smiles C[C@]12C[C@H](CC(=C1)C3=C(C=C(C=C3O)C4=CC5=C(O4)C=C(C=C5)O)O)C6=C(O2)C=C(C=C6)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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