(3aR,5aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
PubChem CID: 162925043
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3aR,5aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUPDHFIEIOXDJS-WRAZKPBKSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.038 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.242 |
| Compound Name | (3aR,5aR,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.500176800000001 |
| Inchi | InChI=1S/C21H30O7/c1-9-7-15-13(10(2)19(25)27-15)8-14-12(9)5-6-21(14,4)28-20-18(24)17(23)16(22)11(3)26-20/h7,11-18,20,22-24H,2,5-6,8H2,1,3-4H3/t11-,12-,13+,14+,15+,16-,17+,18+,20-,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@]2(CC[C@@H]3[C@H]2C[C@H]4[C@@H](C=C3C)OC(=O)C4=C)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleyera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients