(2R)-2-[(2S,5R,6R)-5-methyl-6-[(2S,3S,4S,5S,6S,7S,10E,12S,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid
PubChem CID: 162871805
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R)-2-[(2S,5R,6R)-5-methyl-6-[(2S,3S,4S,5S,6S,7S,10E,12S,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C33H60O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMCIULDTDFJACK-ZCLXXSCKSA-N |
| Fcsp3 | 0.8484848484848485 |
| Logs | -4.203 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.966 |
| Compound Name | (2R)-2-[(2S,5R,6R)-5-methyl-6-[(2S,3S,4S,5S,6S,7S,10E,12S,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.434 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 568.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.465783200000002 |
| Inchi | InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20+,21-,23+,24-,25+,26+,27+,28+,29-,30+,31+,32-/m1/s1 |
| Smiles | CCC[C@@H](C)/C=C(\C)/[C@@H]([C@@H](C)/C=C/CC[C@@H]([C@H](C)[C@@H]([C@H](C)[C@@H]([C@H](C)[C@H]1[C@@H](CC[C@H](O1)[C@@H](C)C(=O)O)C)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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