4-[(E)-2-[(4aS,5R)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
PubChem CID: 5316432
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | XMJAJFVLHDIEHF-ZJKUVRDYSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | 4-[(E)-2-[(4aS,5R)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(E)-2-[(4aS,5R)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.7380280000000004 |
| Inchi | InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15?,16-,17?,19?,20-/m0/s1 |
| Smiles | C[C@@]1([C@H]2CCC(=C)C(C2(CCC1O)C)/C=C/C3=CCOC3=O)CO |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H28O4 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients