Brasixanthone D
PubChem CID: 70678720
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| Compound Synonyms | brasixanthone D, CHEBI:65521, 12-{[(2S)-3,3-dimethyloxiran-2-yl](hydroxy)methyl}-5,8-dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one, 12-(((2S)-3,3-dimethyloxiran-2-yl)(hydroxy)methyl)-5,8-dihydroxy-2,2-dimethyl-2H,6H-pyrano(3,2-b)xanthen-6-one, 12-(2-((2S)-3,3-dimethyloxiran-2-yl)-2-hydroxyethyl)-5,8-dihydroxy-2,2-dimethylpyrano(3,2-b)xanthen-6-one, 12-[2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one, Q27133969, 407622-66-6 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 12-[2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C24H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IMTVDLTVVRHMPA-CEISFSOZSA-N |
| Fcsp3 | 0.375 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Brasixanthone D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 424.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.266377348387097 |
| Inchi | InChI=1S/C24H24O7/c1-23(2)8-7-12-18(27)17-19(28)13-9-11(25)5-6-16(13)29-21(17)14(20(12)30-23)10-15(26)22-24(3,4)31-22/h5-9,15,22,25-27H,10H2,1-4H3/t15?,22-/m0/s1 |
| Smiles | CC1(C=CC2=C(C3=C(C(=C2O1)CC([C@H]4C(O4)(C)C)O)OC5=C(C3=O)C=C(C=C5)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients