Macrocalyxoformin B
PubChem CID: 15922654
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| Compound Synonyms | macrocalyxoformin B, (1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18-trioxahexacyclo(12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^)henicosane-7,9-dione, (1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18-trioxahexacyclo[12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^]henicosane-7,9-dione, (1S,2S,5R,8S,11S,14R,17S,20R)-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosane-7,9-dione, (1S,2S,5R,8S,11S,14R,17S,20R)-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione, (1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18- trioxahexacyclo[12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^]henicosane-7,9-dione, 102292-02-4 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5R,8S,11S,14R,17S,20R)-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRZAIOQXVJRCBS-OSKYZRHQSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.0 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.22 |
| Compound Name | Macrocalyxoformin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6007234000000006 |
| Inchi | InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)25-13-5-6-18(2)8-23-16-14(18)20(12,13)9-24-16/h11-14,16H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19+,20-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5CC[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3 |
| 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