Jacarelhyperol B
PubChem CID: 10439250
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| Compound Synonyms | Jacarelhyperol B, CHEBI:66102, 10-[[(1R,2R)-5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]-6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one, rel-10-{[(1R,2R)-5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydro-6H-furo[2,3-c]xanthen-1-yl]oxy}-6,11-dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one, rel-10-{[(1S,2S)-1,2-dihydro-5,10-dihydroxy-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, 10-(((1R,2R)-5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro(2,3-c)xanthen-1-yl)oxy)-6,11-dihydroxy-3,3-dimethylpyrano(2,3-c)xanthen-7-one, rel-10-(((1R,2R)-5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydro-6H-furo(2,3-c)xanthen-1-yl)oxy)-6,11-dihydroxy-3,3-dimethyl-3H,7H-pyrano(2,3-c)xanthen-7-one, Rel-10-(((1S,2S)-1,2-dihydro-5,10-dihydroxy-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, Q27134617 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 10-[[(1R,2R)-5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]-6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C36H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PESVSEKBWYZQFT-KKLWWLSJSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Jacarelhyperol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 652.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.492036266666668 |
| Inchi | InChI=1S/C36H28O12/c1-35(2)11-10-14-21(48-35)12-18(38)23-27(41)16-8-9-20(28(42)31(16)47-30(14)23)44-33-25-22(45-34(33)36(3,4)43)13-19(39)24-26(40)15-6-5-7-17(37)29(15)46-32(24)25/h5-13,33-34,37-39,42-43H,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(=CC=C8)O)C(C)(C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients