Austalide P
PubChem CID: 56839853
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| Compound Synonyms | Austalide P, Methyl 3-((5as,8R,9S,9ar)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo(3,4-b)xanthen-9-yl)propanoic acid, methyl 3-((5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-(2)benzofuro(5,6-b)chromen-9-yl)propanoate, Methyl 3-[(5as,8R,9S,9ar)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo[3,4-b]xanthen-9-yl]propanoic acid, methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate, CHEMBL4458961, CHEBI:222057, methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzouro[5,6-b]chromen-9-yl]propanoate |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C26H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKFLFNMNDLLEOU-PERMLSPLSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.916 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.122 |
| Compound Name | Austalide P |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 460.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.771360854545456 |
| Inchi | InChI=1S/C26H36O7/c1-14-16-13-32-23(28)20(16)22(31-7)15-12-18-25(4,10-9-19(27)30-6)17(24(2,3)29)8-11-26(18,5)33-21(14)15/h17-18,29H,8-13H2,1-7H3/t17-,18+,25-,26-/m0/s1 |
| Smiles | CC1=C2COC(=O)C2=C(C3=C1O[C@]4(CC[C@H]([C@]([C@H]4C3)(C)CCC(=O)OC)C(C)(C)O)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients