(1R,2S,3S,7S,8R,9S,12R,13S,14R,15R,16S)-3,8,12,14,15-pentahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione
PubChem CID: 163017268
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,3S,7S,8R,9S,12R,13S,14R,15R,16S)-3,8,12,14,15-pentahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C19H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXECYNZTZUUAOY-VUMXZRRISA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.625 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.159 |
| Compound Name | (1R,2S,3S,7S,8R,9S,12R,13S,14R,15R,16S)-3,8,12,14,15-pentahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3793358000000007 |
| Inchi | InChI=1S/C19H26O8/c1-6-5-8(20)14(24)17(3)9(6)11(22)15-18(4)13(17)12(23)10(21)7(2)19(18,26)16(25)27-15/h5,7,9-15,21-24,26H,1-4H3/t7-,9+,10+,11+,12-,13+,14+,15+,17-,18-,19-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H]([C@H]([C@@H]4[C@]2([C@]1(C(=O)O4)O)C)O)C(=CC(=O)[C@H]3O)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralidium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bersama Swinnyi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Blainvillea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cheilanthes Marantae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Geigeria Schinzii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Undulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Helichrysum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Leontice Kiangnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lophocereus Marginatus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Nemuaron Humboldtii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Ophryosporus Charua (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pachycereus Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Papaver Radicatum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Pinus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Prosopis Kuntzei (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Pteris Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Stenocereus Thurberi (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients