(1R,3S,5S,8S,9S,12R,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
PubChem CID: 24884080
Connections displayed (default: 10).
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3S,5S,8S,9S,12R,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C15H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYEFFICCPKWYML-IQXTXZJXSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.69 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.015 |
| Compound Name | (1R,3S,5S,8S,9S,12R,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1812724 |
| Inchi | InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6-,7-,8-,9+,13+,14+,15-/m0/s1 |
| Smiles | C[C@@]12[C@H]3[C@@H]4[C@H]([C@H]([C@@]1(C[C@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diphylleia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients