(1S,3aS,5R,5aS,8S,8aS,9aR)-1,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
PubChem CID: 53321860
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1644097 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3aS,5R,5aS,8S,8aS,9aR)-1,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C21H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQVBYHXCQMSWGX-GYNVLBNLSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.288 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.266 |
| Compound Name | (1S,3aS,5R,5aS,8S,8aS,9aR)-1,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9615690000000003 |
| Inchi | InChI=1S/C21H34O8/c1-9-6-13-11(10(2)19(26)27-13)7-21(3)12(9)4-5-15(21)29-20-18(25)17(24)16(23)14(8-22)28-20/h9-18,20,22-25H,4-8H2,1-3H3/t9-,10+,11-,12+,13+,14-,15+,16-,17+,18-,20+,21+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC[C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H](C(=O)O2)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Carpesium Cernuum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Carpesium Eximum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Galeola Faberi (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hypericum Faberi (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Faberi (Plant) Rel Props:Reference: