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(1R,5R,6S,13S,21S)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,21-tetrol

PubChem CID: 162893817

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Topological Polar Surface Area 210.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 974.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1R,5R,6S,13S,21S)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,21-tetrol
Prediction Hob 0.0
Xlogp 2.4
Molecular Formula C30H24O12
Prediction Swissadme 0.0
Inchi Key HFHKGXMFMWRZHD-QQYQIIRVSA-N
Fcsp3 0.2
Logs -3.561
Rotatable Bond Count 2.0
Logd 1.46
Compound Name (1R,5R,6S,13S,21S)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,21-tetrol
Prediction Hob Swissadme 0.0
Exact Mass 576.127
Formal Charge 0.0
Monoisotopic Mass 576.127
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 576.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -5.210919142857145
Inchi InChI=1S/C30H24O12/c31-13-2-3-14-22(8-13)41-30(12-6-19(35)26(38)20(36)7-12)29(39)24(14)25-23(42-30)10-17(33)15-9-21(37)27(40-28(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,21,24,27,29,31-39H,9H2/t21-,24+,27+,29-,30-/m0/s1
Smiles C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@@H]([C@](O3)(OC5=C4C=CC(=C5)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients
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