(3R,3aR,4aS,5S,8S,8aR,9aR)-3,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 162879907
Connections displayed (default: 10).
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| 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;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,3aR,4aS,5S,8S,8aR,9aR)-3,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C21H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVGMYRALTIXNHP-FWLLLMNZSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.203 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.042 |
| Compound Name | (3R,3aR,4aS,5S,8S,8aR,9aR)-3,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-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/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h9-18,20,22-25H,4-8H2,1-3H3/t9-,10+,11+,12-,13+,14+,15-,16+,17-,18+,20-,21+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@]2([C@H]1C[C@@H]3[C@H](C(=O)O[C@@H]3C2)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Tuzsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asplenium Septentrionale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Brachylaena Ramiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Colliguaja Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Espeletia Moritziana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Kielmeyera Albopunctata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nuxia Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Vernonia Leopoldi (Plant) Rel Props:Source_db:cmaup_ingredients