5-O-Demethylpaxanthonin
PubChem CID: 15958474
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-O-demethylpaxanthonin, CHEBI:65742, 1,3,5,6-tetrahydroxy-2-(2',2'-dimethyl-4'-isopropenyl)-cyclopentanylxanthone, 2-[(1S,4S)-2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]-1,3,5,6-tetrahydroxy-9H-xanthen-9-one, 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,5,6-tetrahydroxyxanthen-9-one, 2-((1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl)-1,3,5,6-tetrahydroxyxanthen-9-one, 2-((1S,4S)-2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl)-1,3,5,6-tetrahydroxy-9H-xanthen-9-one, CHEMBL513385, Q27134224, 1,3,5,6-tetrahydroxy-2-[(1S,4S)-4-isopropenyl-2,2-dimethyl-cyclopentyl]xanthen-9-one, 689286-73-5, 9H-Xanthen-9-one, 2-[(1S,4S)-2,2-dimethyl-4-(1-methylethenyl)cyclopentyl]-1,3,5,6-tetrahydroxy- |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,5,6-tetrahydroxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYMUFMGSOHLCHO-WCQYABFASA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.69 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.963 |
| Compound Name | 5-O-Demethylpaxanthonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.466963179310346 |
| Inchi | InChI=1S/C23H24O6/c1-10(2)11-7-13(23(3,4)9-11)17-15(25)8-16-18(21(17)28)19(26)12-5-6-14(24)20(27)22(12)29-16/h5-6,8,11,13,24-25,27-28H,1,7,9H2,2-4H3/t11-,13+/m0/s1 |
| Smiles | CC(=C)[C@H]1C[C@@H](C(C1)(C)C)C2=C(C3=C(C=C2O)OC4=C(C3=O)C=CC(=C4O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all