Arctolide
PubChem CID: 442144
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| Compound Synonyms | Arctolide, CHEBI:2811, [(3aS,5S,5aR,7S,8aS,9aR)-8a-hydroxy-1,8-dimethylidene-2-oxospiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] acetate, CHEMBL523620, C09298, Q27105828 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,5S,5aR,7S,8aS,9aR)-8a-hydroxy-1,8-dimethylidene-2-oxospiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRCCPOSHMKZPFI-IHFPKREYSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.586 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.172 |
| Compound Name | Arctolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7949142000000005 |
| Inchi | InChI=1S/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11-,12+,13+,14+,16-,17-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@]3(C[C@H]4[C@H](C[C@]2(C1=C)O)C(=C)C(=O)O4)CO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all