1-[3-[[(1R,3aS,8bR)-1,6,8-trihydroxy-5-(3-methylbutanoyl)-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
PubChem CID: 46849042
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[3-[[(1R,3aS,8bR)-1,6,8-trihydroxy-5-(3-methylbutanoyl)-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C27H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTVUGOZNKOVPKI-PPNCUWOSSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.367 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.863 |
| Compound Name | 1-[3-[[(1R,3aS,8bR)-1,6,8-trihydroxy-5-(3-methylbutanoyl)-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.205266600000002 |
| Inchi | InChI=1S/C27H32O10/c1-11(2)5-15(29)21-17(31)7-14(28)13(25(21)35)9-27-24(20(34)10-36-27)23-19(33)8-18(32)22(26(23)37-27)16(30)6-12(3)4/h7-8,11-12,20,24,28,31-35H,5-6,9-10H2,1-4H3/t20-,24-,27-/m0/s1 |
| Smiles | CC(C)CC(=O)C1=C(C=C(C(=C1O)C[C@]23[C@@H]([C@H](CO2)O)C4=C(O3)C(=C(C=C4O)O)C(=O)CC(C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients