4-[(2R,3R)-3-[(3,4-Dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
PubChem CID: 9953821
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| Compound Synonyms | CHEMBL453568, SCHEMBL503799, MEGxp0_001857, BDBM50292477, Phyllanthin from the plant phyllanthus amarus, 4-[(2r,3r)-3-[(3,4-dimethoxyphenyl) methyl]-4-methoxy-2-(methoxymethyl) butyl]-1,2-dimethoxybenzene, 4-[(2R,3R)-3-[(3,4-DIMETHOXYPHENYL)METHYL]-4-METHOXY-2-(METHOXYMETHYL)BUTYL]-1,2-DIMETHOXYBENZENE |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFLQGJQSLUYUBF-PMACEKPBSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.71 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.218 |
| Compound Name | 4-[(2R,3R)-3-[(3,4-Dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.544086000000001 |
| Inchi | InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m0/s1 |
| Smiles | COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC(=C(C=C2)OC)OC)COC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients