Austalide Q
PubChem CID: 56839854
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| Compound Synonyms | Austalide Q, Methyl 3-((5as,7R,8S,9S,9ar)-7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo(3,4-b)xanthen-9-yl)propanoic acid, methyl 3-((5aS,7R,8S,9S,9aR)-7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-prop-1-en-2-yl-3,6,7,8,9a,10-hexahydro-(2)benzofuro(5,6-b)chromen-9-yl)propanoate, Methyl 3-[(5as,7R,8S,9S,9ar)-7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-(prop-1-en-2-yl)-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo[3,4-b]xanthen-9-yl]propanoic acid, methyl 3-[(5aS,7R,8S,9S,9aR)-7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-prop-1-en-2-yl-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate, CHEMBL4576789, CHEBI:220541, methyl 3-[(5aS,7R,8S,9S,9aR)-7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-prop-1-en-2-yl-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 | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 3-[(5aS,7R,8S,9S,9aR)-7-hydroxy-11-methoxy-4,5a,9-trimethyl-1-oxo-8-prop-1-en-2-yl-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C26H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CBXSTKMOUSHXNO-OTVKKQIVSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.11 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.96 |
| Compound Name | Austalide Q |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 458.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.979361654545456 |
| Inchi | InChI=1S/C26H34O7/c1-13(2)21-17(27)11-26(5)18(25(21,4)9-8-19(28)30-6)10-15-22(33-26)14(3)16-12-32-24(29)20(16)23(15)31-7/h17-18,21,27H,1,8-12H2,2-7H3/t17-,18-,21-,25-,26+/m1/s1 |
| Smiles | CC1=C2COC(=O)C2=C(C3=C1O[C@]4(C[C@H]([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