[7-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptyl] (1R,2S,4R,6R,7R,10S,11R,14R,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-14-carboxylate
PubChem CID: 162928621
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [7-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptyl] (1R,2S,4R,6R,7R,10S,11R,14R,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-14-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C38H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZPXMHGGCYJQAI-RHQNKWASSA-N |
| Fcsp3 | 0.8157894736842105 |
| Logs | -4.022 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.978 |
| Compound Name | [7-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptyl] (1R,2S,4R,6R,7R,10S,11R,14R,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-14-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 718.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.166748223529416 |
| Inchi | InChI=1S/C38H54O13/c1-35-13-10-21(33(45)47-16-6-4-3-5-7-29(41)50-34-32(44)31(43)30(42)26(19-39)49-34)18-37(35,46)15-12-24-23(35)11-14-36(2)25(17-27-38(24,36)51-27)22-8-9-28(40)48-20-22/h8-9,20-21,23-27,30-32,34,39,42-44,46H,3-7,10-19H2,1-2H3/t21-,23+,24-,25-,26-,27-,30-,31+,32-,34+,35-,36-,37+,38-/m1/s1 |
| Smiles | C[C@]12CC[C@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)C(=O)OCCCCCCC(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients