(1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-6-methyl-11-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
PubChem CID: 11732737
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-6-methyl-11-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C21H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEPAHIDPGWPTQK-ZJJYOVSKSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.251 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.909 |
| Compound Name | (1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-6-methyl-11-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3239628000000008 |
| Inchi | InChI=1S/C21H34O9/c1-8(2)12-13-10-5-4-9(21(10,3)18(26)17(12)30-19(13)27)7-28-20-16(25)15(24)14(23)11(6-22)29-20/h8-18,20,22-26H,4-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,20-,21-/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H]2[C@H]3CC[C@@H]([C@]3([C@H]([C@H]1OC2=O)O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Moniliforme (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients