6-Deoxy-5-O-demethylpaxanthonin
PubChem CID: 11245970
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| Compound Synonyms | 6-Deoxy-5-O-demethylpaxanthonin, Hypericum xanthone, CHEBI:66053, 1,3,5-Trihydroxy-2-(2',2'-dimethyl-4'-isopropenyl)cyclopentanylxanthone, 2-[(1S,4S)-2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]-1,3,5-trihydroxy-9H-xanthen-9-one, CHEMBL447199, Q27134564, 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,5-trihydroxyxanthen-9-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| 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-trihydroxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C23H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUUIZUXRGRVPCU-GXTWGEPZSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.688 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.427 |
| Compound Name | 6-Deoxy-5-O-demethylpaxanthonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.601028000000001 |
| Inchi | InChI=1S/C23H24O5/c1-11(2)12-8-14(23(3,4)10-12)18-16(25)9-17-19(21(18)27)20(26)13-6-5-7-15(24)22(13)28-17/h5-7,9,12,14,24-25,27H,1,8,10H2,2-4H3/t12-,14+/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 |
| 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