(3Z,5E,7S,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4R,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID: 162961219
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3Z,5E,7S,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4R,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C34H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBTGJJXCZRLXJW-AMMUYZAFSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.317 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.725 |
| Compound Name | (3Z,5E,7S,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4R,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 574.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -6.318853800000002 |
| Inchi | InChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18+,25-19-/t22-,23+,24-,26-,27-,28-,30-,31-,32-,33+/m0/s1 |
| Smiles | CC[C@@H]([C@@H](C)/C=C/C(=O)[C@H](C)[C@@H]([C@H](C)[C@@H]1[C@H](/C=C/C=C(/C[C@H]([C@@H]([C@H](/C=C(/C=C(\C(=O)O1)/C)\C)C)O)C)\C)OC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients