(1R,2S,6S,8S,10R,11S,12S,13S,14S,17S)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione
PubChem CID: 163034145
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,6S,8S,10R,11S,12S,13S,14S,17S)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKGVDBBMEXXFGZ-WSCYPDPLSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.283 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.065 |
| Compound Name | (1R,2S,6S,8S,10R,11S,12S,13S,14S,17S)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7150436000000004 |
| Inchi | InChI=1S/C19H22O7/c1-6-9-16(24)25-12(6)10(21)13-17(2)7(5-8(20)18(9,13)3)19(4)15(26-19)11(22)14(17)23/h5-6,9-10,12-15,21,23H,1-4H3/t6-,9-,10+,12-,13-,14-,15+,17+,18+,19-/m0/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H]([C@@H]3[C@@]([C@@H]1C(=O)O2)(C(=O)C=C4[C@]3([C@H](C(=O)[C@@H]5[C@]4(O5)C)O)C)C)O |
| Nring | 5.0 |
| 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