(8R,8'R,9'S)-5-Methoxyclusin
PubChem CID: 11259008
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| Compound Synonyms | (8R,8'R,9'S)-5-methoxyclusin, CHEMBL482233, (2S,3R,4R)-4-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-3-((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol, (2S,3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol, BDBM50259849, (8R,8''R,9''S)-5-methoxyclusin |
|---|---|
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | (2S,3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT109 |
| Xlogp | 3.5 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADGULOHTKSMBCP-PXAQALGRSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.987 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.191 |
| Compound Name | (8R,8'R,9'S)-5-Methoxyclusin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.459559412903226 |
| Inchi | InChI=1S/C23H28O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16,23-24H,5-6,11-12H2,1-4H3/t15-,16+,23-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@H]3CO[C@@H]([C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all