(3S,4aR,5R,7aR,11aS)-3-(furan-3-yl)-4a,7a-dihydroxy-5,8,8-trimethyl-4,5,6,7,9,10-hexahydro-3H-benzo[i]isochromene-1,11-dione
PubChem CID: 162900319
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4aR,5R,7aR,11aS)-3-(furan-3-yl)-4a,7a-dihydroxy-5,8,8-trimethyl-4,5,6,7,9,10-hexahydro-3H-benzo[i]isochromene-1,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHVIVSFSRBQHPI-UMFZPZCISA-N |
| Fcsp3 | 0.7 |
| Logs | -4.005 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.152 |
| Compound Name | (3S,4aR,5R,7aR,11aS)-3-(furan-3-yl)-4a,7a-dihydroxy-5,8,8-trimethyl-4,5,6,7,9,10-hexahydro-3H-benzo[i]isochromene-1,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1587240923076925 |
| Inchi | InChI=1S/C20H26O6/c1-12-4-8-19(24)17(2,3)7-5-15(21)20(19)16(22)26-14(10-18(12,20)23)13-6-9-25-11-13/h6,9,11-12,14,23-24H,4-5,7-8,10H2,1-3H3/t12-,14+,18-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@]3([C@]1(C[C@H](OC3=O)C4=COC=C4)O)C(=O)CCC2(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Byrsonima Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lomatia Silaifolia (Plant) Rel Props:Source_db:cmaup_ingredients