(2S,5S,7R,8S,10R,17S)-10-hydroxy-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),13-diene-12,15-dione
PubChem CID: 163000594
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,5S,7R,8S,10R,17S)-10-hydroxy-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),13-diene-12,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USFPRMRLELMJPI-GSRSPFDZSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.044 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.195 |
| Compound Name | (2S,5S,7R,8S,10R,17S)-10-hydroxy-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),13-diene-12,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4259296000000004 |
| Inchi | InChI=1S/C20H24O4/c1-9-15-13(24-18(9)23)6-11-16(17(15)22)12(21)7-14-19(11,2)5-4-10-8-20(10,14)3/h10,12-14,21H,4-8H2,1-3H3/t10-,12+,13-,14+,19+,20+/m0/s1 |
| Smiles | CC1=C2[C@H](CC3=C(C2=O)[C@@H](C[C@@H]4[C@@]3(CC[C@@H]5[C@]4(C5)C)C)O)OC1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Interpositus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Sacrosancta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eleusine Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Heimia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lemna Trisulca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Microlepia Speluncae (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Narcissus Asturiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubus Koehneanus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Scutellaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Tripteris Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients