Ohioensin E
PubChem CID: 10432048
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ohioensin E, (1R,15S,23S)-6,11-dihydroxy-5,9-dimethoxy-22-oxahexacyclo(10.10.2.02,7.08,24.015,23.016,21)tetracosa-2(7),3,5,8,10,12(24),16,18,20-nonaen-13-one, (1R,15S,23S)-6,11-dihydroxy-5,9-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8,10,12(24),16,18,20-nonaen-13-one, CHEMBL465070 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,15S,23S)-6,11-dihydroxy-5,9-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8,10,12(24),16,18,20-nonaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C25H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFSFBNPOCJFHOB-NXPBYULISA-N |
| Fcsp3 | 0.24 |
| Logs | -5.408 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.152 |
| Compound Name | Ohioensin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.22063721935484 |
| Inchi | InChI=1S/C25H20O6/c1-29-17-8-7-12-19(24(17)28)22-18(30-2)10-15(27)21-14(26)9-13-11-5-3-4-6-16(11)31-25(12)20(13)23(21)22/h3-8,10,13,20,25,27-28H,9H2,1-2H3/t13-,20+,25+/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)[C@H]3[C@H]4[C@H](CC(=O)C5=C4C2=C(C=C5O)OC)C6=CC=CC=C6O3)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polytrichum Ohioense (Plant) Rel Props:Source_db:cmaup_ingredients