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(2R,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-6-yl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol

PubChem CID: 16151489

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Topological Polar Surface Area 403.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 119.0
Isotope Atom Count 0.0
Molecular Complexity 3320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (2R,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-6-yl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol
Prediction Hob 0.0
Xlogp 15.8
Molecular Formula C98H74O21
Prediction Swissadme 0.0
Inchi Key MPYIPPPGBBPHFM-IZBFEWCLSA-N
Fcsp3 0.1428571428571428
Logs -3.08
Rotatable Bond Count 12.0
Logd 4.151
Compound Name (2R,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-6-yl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol
Prediction Hob Swissadme 0.0
Exact Mass 1587.48
Formal Charge 0.0
Monoisotopic Mass 1586.47
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1587.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -19.380376741176473
Inchi InChI=1S/C98H74O21/c99-51-15-1-42(2-16-51)73-78(49-29-58(106)33-59(107)30-49)86-70(115)41-71(116)87-83(65-35-62(110)38-68(113)80(65)74(88(73)90(86)87)43-3-17-52(100)18-4-43)77(46-9-23-55(103)24-10-46)94-95(117)92-84(67-37-64(112)40-72-82(67)79(50-31-60(108)34-61(109)32-50)96(118-72)47-11-25-56(104)26-12-47)76(45-7-21-54(102)22-8-45)89-75(44-5-19-53(101)20-6-44)81-66(36-63(111)39-69(81)114)85-93(91(89)92)98(94)119-97(85)48-13-27-57(105)28-14-48/h1-41,73-79,83-85,88-89,96-97,99-117H/t73-,74+,75+,76+,77+,78-,79-,83+,84+,85+,88+,89-,96+,97-/m1/s1
Smiles C1=CC(=CC=C1[C@H]2[C@H]3[C@H](C4=C(C=C(C=C4O)O)[C@H](C5=C(C=C(C(=C35)[C@@H]2C6=CC(=CC(=C6)O)O)O)O)[C@H](C7=CC=C(C=C7)O)C8=C(C9=C1[C@@H]([C@H]([C@@H]9C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C2=CC=C(C=C2)O)C2=CC(=CC(=C2)O)O)C2=CC=C(C=C2)O)[C@H](C2=C(C=C(C=C2O)O)[C@H]2C1=C8O[C@@H]2C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O
Nring 20.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cotula Filicula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Curcuma Xanthorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Eupatorium Glutinosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Heliotropium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Leucosceptrum Canum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Maytenus Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Piper Caninum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Polyalthia Evecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Senecio Toluccanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Sideritis Chamaedryfolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Vatica Rassak (Plant) Rel Props:Source_db:cmaup_ingredients
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