Rawsonol
PubChem CID: 180306
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| Compound Synonyms | rawsonol, 125111-69-5, 6-bromo-4-[[3-bromo-5-[[4-bromo-2,3-dihydroxy-6-(methoxymethyl)phenyl]methyl]-2-hydroxyphenyl]methyl]-3-[(3-bromo-4-hydroxyphenyl)methyl]benzene-1,2-diol, DTXSID00154658, 1,2-Benzenediol, 6-bromo-3-((3-bromo-5-((5-bromo-2-((3-bromo-4-hydroxyphenyl)methyl)-3,4-dihydroxyphenyl)methyl)-4-hydroxyphenyl)methyl)-4-(methoxymethyl)-, 6-bromo-3-(3-bromo-4-hydroxybenzyl)-4-(3-bromo-5-(4-bromo-2,3-dihydroxy-6-(methoxymethyl)benzyl)-2-hydroxybenzyl)benzene-1,2-diol, 6-bromo-4-((3-bromo-5-((4-bromo-2,3-dihydroxy-6-(methoxymethyl)phenyl)methyl)-2-hydroxyphenyl)methyl)-3-((3-bromo-4-hydroxyphenyl)methyl)benzene-1,2-diol, CHEMBL518631, SCHEMBL1151771, DTXCID5077149, AKOS040747355, HY-117780 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-bromo-4-[[3-bromo-5-[[4-bromo-2,3-dihydroxy-6-(methoxymethyl)phenyl]methyl]-2-hydroxyphenyl]methyl]-3-[(3-bromo-4-hydroxyphenyl)methyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C29H24Br4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCFBHVMAGOSSRA-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -3.752 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.81 |
| Compound Name | Rawsonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 803.821 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 799.826 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 804.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.762644000000003 |
| Inchi | InChI=1S/C29H24Br4O7/c1-40-12-17-11-23(33)29(39)27(37)19(17)6-14-4-16(25(35)21(31)8-14)9-15-10-22(32)28(38)26(36)18(15)5-13-2-3-24(34)20(30)7-13/h2-4,7-8,10-11,34-39H,5-6,9,12H2,1H3 |
| Smiles | COCC1=CC(=C(C(=C1CC2=CC(=C(C(=C2)Br)O)CC3=CC(=C(C(=C3CC4=CC(=C(C=C4)O)Br)O)O)Br)O)O)Br |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all