Isomundulinol
PubChem CID: 10476431
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| Compound Synonyms | isomundulinol, (2R,3R)-3,5-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one, (2R,3R)-3,5-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano(2,3-h)chromen-4-one, CHEMBL465972, 666825-50-9 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTKQZUFPVWKFIA-FCHUYYIVSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.938 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.831 |
| Compound Name | Isomundulinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.860163600000001 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)10-11-16-19(26)18-20(27)21(28)22(15-8-6-5-7-9-15)29-24(18)17-12-13-25(3,4)30-23(16)17/h5-10,12-13,21-22,26,28H,11H2,1-4H3/t21-,22+/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H]([C@H](C2=O)O)C4=CC=CC=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all