Paxanthonin
PubChem CID: 70698384
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| Compound Synonyms | paxanthonin, CHEBI:71520, 2-[(1S,4S)-2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]-1,3,6-trihydroxy-5-methoxy-9H-xanthen-9-one, 2-((1S,4S)-2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl)-1,3,6-trihydroxy-5-methoxy-9H-xanthen-9-one, 2-((1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl)-1,3,6-trihydroxy-5-methoxyxanthen-9-one, 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,6-trihydroxy-5-methoxyxanthen-9-one, Q27139677, 166547-18-8 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,6-trihydroxy-5-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C24H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYBUSKWANOPNPI-GXTWGEPZSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.769 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.438 |
| Compound Name | Paxanthonin |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.677622533333334 |
| Inchi | InChI=1S/C24H26O6/c1-11(2)12-8-14(24(3,4)10-12)18-16(26)9-17-19(21(18)28)20(27)13-6-7-15(25)23(29-5)22(13)30-17/h6-7,9,12,14,25-26,28H,1,8,10H2,2-5H3/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(=C4OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients