Isorawsonol
PubChem CID: 10440299
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| Compound Synonyms | isorawsonol, 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol, 3-bromo-4-((5-bromo-2-((3-bromo-4-hydroxyphenyl)methyl)-3,4-dihydroxyphenyl)methyl)-6-((3-bromo-4-hydroxyphenyl)methyl)-5-(hydroxymethyl)benzene-1,2-diol, 3-bromo-4-({5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl}methyl)-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol, CHEMBL460227 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C28H22Br4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNBYXCNYWVPELL-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.916 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.612 |
| Compound Name | Isorawsonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 789.806 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 785.81 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 790.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.412861215384615 |
| Inchi | InChI=1S/C28H22Br4O7/c29-19-7-12(1-3-22(19)34)5-15-14(10-21(31)27(38)25(15)36)9-16-18(11-33)17(26(37)28(39)24(16)32)6-13-2-4-23(35)20(30)8-13/h1-4,7-8,10,33-39H,5-6,9,11H2 |
| Smiles | C1=CC(=C(C=C1CC2=C(C(=C(C=C2CC3=C(C(=C(C(=C3CO)CC4=CC(=C(C=C4)O)Br)O)O)Br)Br)O)O)Br)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avrainvillea Longicaulis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Avrainvillea Nigricans (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all