4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 11576609
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| Compound Synonyms | CHEMBL481055 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | PSPNWQVUNLLFDJ-UGDXCDMNSA-N |
| Fcsp3 | 0.8076923076923077 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.272 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 480.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.9987076000000004 |
| Inchi | InChI=1S/C26H40O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h10,16-22,24,27-30H,1,5-9,11-13H2,2-4H3/t16-,17-,18-,19-,20-,21+,22-,24+,26+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H40O8 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients