Jacarelhyperol A
PubChem CID: 10484577
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| Compound Synonyms | Jacarelhyperol A, CHEBI:66101, 6,11-dihydroxy-3,3-dimethyl-10-[[(1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one, rel-10-{[(1S,2S)-1,2-dihydro-5,9,10-trihydroxy-2-(1-hydroxy-1-methylethyl)-6-oxo-6H-furo[2,3-c]xanthene-1-yl]oxy}-6,11-dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one, rel-6,11-dihydroxy-3,3-dimethyl-10-{[(1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydro-6H-furo[2,3-c]xanthen-1-yl]oxy}-3H,7H-pyrano[2,3-c]xanthen-7-one, 6,11-dihydroxy-3,3-dimethyl-10-(((1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro(2,3-c)xanthen-1-yl)oxy)pyrano(2,3-c)xanthen-7-one, Rel-10-(((1S,2S)-1,2-dihydro-5,9,10-trihydroxy-2-(1-hydroxy-1-methylethyl)-6-oxo-6H-furo(2,3-c)xanthene-1-yl)oxy)-6,11-dihydroxy-3,3-dimethyl-3H,7H-pyrano(2,3-c)xanthen-7-one, rel-6,11-dihydroxy-3,3-dimethyl-10-(((1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydro-6H-furo(2,3-c)xanthen-1-yl)oxy)-3H,7H-pyrano(2,3-c)xanthen-7-one, SCHEMBL25937975, Q27134616 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6,11-dihydroxy-3,3-dimethyl-10-[[(1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C36H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVTKQGIMDPXDNX-KKLWWLSJSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.692 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.258 |
| Compound Name | Jacarelhyperol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 668.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.361920542857145 |
| Inchi | InChI=1S/C36H28O13/c1-35(2)10-9-13-20(49-35)11-17(38)22-25(40)15-6-8-19(28(43)31(15)47-29(13)22)45-33-24-21(46-34(33)36(3,4)44)12-18(39)23-26(41)14-5-7-16(37)27(42)30(14)48-32(23)24/h5-12,33-34,37-39,42-44H,1-4H3/t33-,34-/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O[C@H]5[C@@H](OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=C(C=C8)O)O)C(C)(C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients