1-[(1R,2R)-2-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]cyclopropyl]ethanone
PubChem CID: 162863584
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-[(1R,2R)-2-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]cyclopropyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IBNSTGIITWSRAW-BAVSQXHGSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.27 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.314 |
| Compound Name | 1-[(1R,2R)-2-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]cyclopropyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7299078000000003 |
| Inchi | InChI=1S/C20H32O7/c1-9-5-11(7-20(3,4)15(9)13-6-12(13)10(2)22)26-19-18(25)17(24)16(23)14(8-21)27-19/h11-14,16-19,21,23-25H,5-8H2,1-4H3/t11-,12+,13-,14-,16-,17+,18-,19-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)[C@@H]3C[C@H]3C(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Carpinifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleistopholis Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Echinacea Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Galium Dasypodum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Helichrysum Lepidissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helleborus Multifidus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Hopea Utilis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hypericum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Leuzea Centauroides (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Litsea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Pycnandra Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Scabiosa Succisa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Stipa Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Vernonia Anisochaetoides (Plant) Rel Props:Source_db:cmaup_ingredients