(1S,2S,3R,5R,7R,8S,11S,14R,17S,20R)-3,5,7-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one
PubChem CID: 72947649
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3093770 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,3R,5R,7R,8S,11S,14R,17S,20R)-3,5,7-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNCXXTYZZHJBOB-FQCJEYDISA-N |
| Fcsp3 | 0.85 |
| Logs | -4.569 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.494 |
| Compound Name | (1S,2S,3R,5R,7R,8S,11S,14R,17S,20R)-3,5,7-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one |
| 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 | -1.663310200000001 |
| Inchi | InChI=1S/C20H26O7/c1-9-14(22)19-6-18(9,24)5-10(21)12(19)20-8-26-15-13(20)17(2,7-25-15)4-3-11(20)27-16(19)23/h10-15,21-22,24H,1,3-8H2,2H3/t10-,11+,12-,13-,14-,15+,17+,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@@]6(C[C@]5([C@@H](C6=C)O)C(=O)O3)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 Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients