(1S,4S,8R,9R,12S,13S,14S,15S,18S,19R)-9,14-dihydroxy-7,7-dimethyl-3,10,16-trioxahexacyclo[16.2.1.01,13.04,12.08,12.015,19]henicosane-2,21-dione
PubChem CID: 24764126
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,8R,9R,12S,13S,14S,15S,18S,19R)-9,14-dihydroxy-7,7-dimethyl-3,10,16-trioxahexacyclo[16.2.1.01,13.04,12.08,12.015,19]henicosane-2,21-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWVXJOWTWLNNLJ-ZRHWVNSDSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1S,4S,8R,9R,12S,13S,14S,15S,18S,19R)-9,14-dihydroxy-7,7-dimethyl-3,10,16-trioxahexacyclo[16.2.1.01,13.04,12.08,12.015,19]henicosane-2,21-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -2.4256102000000013 |
| Inchi | InChI=1S/C20H26O7/c1-18(2)4-3-10-20(7-26-16(23)14(18)20)13-11(21)12-8-5-19(13,17(24)27-10)15(22)9(8)6-25-12/h8-14,16,21,23H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14-,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]([C@@H]5[C@@H]6C[C@]4(C(=O)[C@@H]6CO5)C(=O)O2)O)C |
| 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