Alpha-Methylcubebin
PubChem CID: 44575384
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| Compound Synonyms | alpha-methylcubebin, CHEMBL520915, 5-(((2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl)methyl)-1,3-benzodioxole, 5-[[(2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole, BDBM50259857 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | 5-[[(2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Target Id | NPT109 |
| Xlogp | 3.9 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UUUXPUGZNDRYSV-GCKMJXCFSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.517 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.327 |
| Compound Name | Alpha-Methylcubebin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.604975088888889 |
| Inchi | InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21+/m0/s1 |
| Smiles | CO[C@H]1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arenaria Kansuensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Wendlandia Tinctoria (Plant) Rel Props:Source_db:npass_chem_all