(1S,2S,8S,17S,19R)-12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
PubChem CID: 163186429
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,8S,17S,19R)-12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C32H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCOLZZJGWFJBHK-RGAWDGMYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.584 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.56 |
| Compound Name | (1S,2S,8S,17S,19R)-12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.233670753846156 |
| Inchi | InChI=1S/C32H36O7/c1-16(2)7-9-21-27-20(10-8-18(4)37-27)25(34)24-26(35)22-13-19-14-23-30(5,6)39-31(29(19)36,12-11-17(3)15-33)32(22,23)38-28(21)24/h7-8,10-11,13,18-19,23,33-34H,9,12,14-15H2,1-6H3/b17-11+/t18-,19+,23-,31-,32+/m0/s1 |
| Smiles | C[C@H]1C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/CO)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients