(1S,4S,8R,9R,12S,13S,14S,16R,17R,19R)-9,19-dihydroxy-7,7-dimethyl-18-methylidene-3,10,15-trioxahexacyclo[15.2.1.01,13.04,12.08,12.014,16]icosan-2-one
PubChem CID: 72947453
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3093768 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,8R,9R,12S,13S,14S,16R,17R,19R)-9,19-dihydroxy-7,7-dimethyl-18-methylidene-3,10,15-trioxahexacyclo[15.2.1.01,13.04,12.08,12.014,16]icosan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDFHFNJMFWEISA-IDCOXZCYSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.71 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.885 |
| Compound Name | (1S,4S,8R,9R,12S,13S,14S,16R,17R,19R)-9,19-dihydroxy-7,7-dimethyl-18-methylidene-3,10,15-trioxahexacyclo[15.2.1.01,13.04,12.08,12.014,16]icosan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3957164000000004 |
| Inchi | InChI=1S/C20H26O6/c1-8-9-6-19(15(8)21)13(12-11(9)26-12)20-7-24-16(22)14(20)18(2,3)5-4-10(20)25-17(19)23/h9-16,21-22H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-,14-,15-,16-,19+,20+/m1/s1 |
| Smiles | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H]5[C@H](O5)[C@@H]6C[C@]4([C@@H](C6=C)O)C(=O)O2)C |
| 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 Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Psydrax Livida (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