Rupicolin B
PubChem CID: 3082542
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| Compound Synonyms | Rupicolin B, 41653-83-2, (3aR,4S,6aS,9aR,9bS)-4,6a-dihydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one, DTXSID00194473, Azuleno(4,5-b)furan-2(3H)-one, 3a,4,5,6,6a,7,9a,9b-octahydro-4,6a-dihydroxy-9-methyl-3,6-bis(methylene)-, (3aR-(3aalpha,4alpha,6aalpha,9aalpha,9bbeta))-, (3aR,4S,6aS,9aR,9bS)-4,6a-dihydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno(4,5-b)furan-2-one, DTXCID10116964 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4S,6aS,9aR,9bS)-4,6a-dihydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDBHCMLPJQZVAX-IHWVXMPCSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.666 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.188 |
| Compound Name | Rupicolin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.674191 |
| Inchi | InChI=1S/C15H18O4/c1-7-4-5-15(18)8(2)6-10(16)11-9(3)14(17)19-13(11)12(7)15/h4,10-13,16,18H,2-3,5-6H2,1H3/t10-,11+,12+,13-,15+/m0/s1 |
| Smiles | CC1=CC[C@@]2([C@H]1[C@@H]3[C@@H]([C@H](CC2=C)O)C(=C)C(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polytrichum Commune (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strophanthus Thollonii (Plant) Rel Props:Source_db:cmaup_ingredients