Pereniporin B
PubChem CID: 161192
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| Compound Synonyms | Pereniporin B, 16772-63-7, (5R,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one, Naphtho(1,2-c)furan-3(1H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-5,9b-dihydroxy-6,6,9a-trimethyl-, (5R-(5alpha,5abeta,9aalpha,9bbeta))-, (5R,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo(e)(2)benzofuran-3-one, CHEMBL256709, SCHEMBL21025895, DTXSID80937380, 5,9b-Dihydroxy-6,6,9a-trimethyl-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLEGAPKZEJEXHT-FDRIWYBQSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.972 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.363 |
| Compound Name | Pereniporin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5244893999999993 |
| Inchi | InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-12(17)19-8-15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11+,14+,15-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(COC3=O)O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all