Madolin A
PubChem CID: 10561685
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| Compound Synonyms | MADOLIN A, (+)-Madolin A, UNII-WE7GW30253, WE7GW30253, 205371-29-5, 5-Oxatricyclo(9.1.0.04,6)dodec-9-ene-9-carboxaldehyde, 4,12,12-trimethyl-, (1R,4R,6R,9E,11S)-, (1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo(9.1.0.04,6)dodec-9-ene-9-carbaldehyde, (1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde, CHEMBL1224785, Q27292587 |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R,6R,9E,11S)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWFIFCRKFITASO-IVYHSSSVSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.664 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.726 |
| Compound Name | Madolin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8586017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3/b10-8+/t11-,12+,13-,15-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@H](C3(C)C)/C=C(\CC[C@H]1O2)/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients