(2S)-8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one
PubChem CID: 118722301
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| Compound Synonyms | CHEMBL3357567 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C24H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVIHMVHCWYWWPC-LBPRGKRZSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.365 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.439 |
| Compound Name | (2S)-8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.318522533333334 |
| Inchi | InChI=1S/C24H26O6/c1-11(2)7-8-13-21-18(20(27)14-9-15(25)16(26)10-17(14)30-21)23-19(22(13)28-6)24(4,5)12(3)29-23/h7,9-10,12,25-26H,8H2,1-6H3/t12-/m0/s1 |
| Smiles | C[C@H]1C(C2=C(C(=C3C(=C2O1)C(=O)C4=CC(=C(C=C4O3)O)O)CC=C(C)C)OC)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients