3-(2,4-Dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17-diol
PubChem CID: 101970481
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| Compound Synonyms | SCHEMBL16362153 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C34H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJYLNHYBKGNZHS-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.033 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.87 |
| Compound Name | 3-(2,4-Dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 560.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.098973885714289 |
| Inchi | InChI=1S/C34H24O8/c1-34-14-23(21-6-4-20(37)13-29(21)42-34)31-24(15-34)32-26(39)8-17(27-9-16-2-3-19(36)12-28(16)40-27)10-30(32)41-33(31)22-7-5-18(35)11-25(22)38/h2-13,15,23,35-39H,14H2,1H3 |
| Smiles | CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(OC5=CC(=CC(=C5C4=C2)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients