10-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(E)-hex-2-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
PubChem CID: 162961046
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 10-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(E)-hex-2-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C41H52N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMFOATGKDLJKTP-RUYQKMLQSA-N |
| Fcsp3 | 0.5365853658536586 |
| Logs | -3.34 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.309 |
| Compound Name | 10-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(E)-hex-2-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 716.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.904198707692309 |
| Inchi | InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h13-15,17,21-22,26,29-30,35,40,45-46,49H,11-12,16,18H2,1-10H3/b19-13+/t21-,22-,26-,29-,30-,35-,40-,41-/m1/s1 |
| Smiles | CCC/C=C(\C)/C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)N(C)C)[C@H]6C[C@@]([C@@H]([C@H](O6)C)O)(C)N(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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