(1S,2S,3R,5S,7R,8S,11R,14R,17S,18R)-3,7,17-trihydroxy-14-methyl-6-methylidene-9-oxo-10,12-dioxapentacyclo[12.3.1.15,8.01,11.02,8]nonadecane-18-carbaldehyde
PubChem CID: 162874207
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,3R,5S,7R,8S,11R,14R,17S,18R)-3,7,17-trihydroxy-14-methyl-6-methylidene-9-oxo-10,12-dioxapentacyclo[12.3.1.15,8.01,11.02,8]nonadecane-18-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSDDLDRLPGAKFP-KSTJQCCOSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.818 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.303 |
| Compound Name | (1S,2S,3R,5S,7R,8S,11R,14R,17S,18R)-3,7,17-trihydroxy-14-methyl-6-methylidene-9-oxo-10,12-dioxapentacyclo[12.3.1.15,8.01,11.02,8]nonadecane-18-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.584710200000001 |
| Inchi | InChI=1S/C20H26O7/c1-9-10-5-11(22)14-19(6-10,15(9)24)16(25)27-17-20(14)12(7-21)18(2,8-26-17)4-3-13(20)23/h7,10-15,17,22-24H,1,3-6,8H2,2H3/t10-,11-,12-,13+,14-,15-,17-,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@@]3([C@@H]1C=O)[C@@H]4[C@@H](C[C@@H]5C[C@]4([C@@H](C5=C)O)C(=O)O[C@H]3OC2)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients