(1S,5S,6R,13R)-1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one
PubChem CID: 15984106
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S,6R,13R)-1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C30H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJKVDYNUXFTAEE-SAOSBABKSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.933 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.667 |
| Compound Name | (1S,5S,6R,13R)-1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.61353973170732 |
| Inchi | InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)29(38)28(37)24-20(35)9-17(33)10-22(24)40-30(29,41-23)14-3-7-16(32)8-4-14/h1-10,12,21,26,31-36,38H,11H2/t21-,26+,29+,30+/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC2=C1C(=CC3=C2[C@@]4(C(=O)C5=C(C=C(C=C5O[C@]4(O3)C6=CC=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Caudatifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baccharis Macraei (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chrysanthemum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cynoglossum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eugenia Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Lindera Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Marshallia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Mikania Goyazensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Oxytropis Ochrocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rumohra Adiantiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Salacia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vernonia Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients