4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one
PubChem CID: 102153338
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | CNXJVKMKGPSCDO-NNJBAGLNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | 4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.8518892000000005 |
| Inchi | InChI=1S/C21H30O5/c1-13-5-8-16-20(2,10-9-17(23)21(16,3)12-22)15(13)7-6-14-11-18(25-4)26-19(14)24/h6-7,11,15-18,22-23H,1,5,8-10,12H2,2-4H3/b7-6+/t15-,16?,17-,18?,20+,21+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2/C=C/C3=CC(OC3=O)OC)(C)CO)O |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C21H30O5 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients