3-[[3-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 46174000
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| Compound Synonyms | Lappaol D, CHEBI:81350, C17812, Q27155289 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C31H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDTODGZKAUQBPM-UHFFFAOYSA-N |
| Fcsp3 | 0.3870967741935484 |
| Logs | -4.656 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.714 |
| Compound Name | 3-[[3-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.05291584878049 |
| Inchi | InChI=1S/C31H36O10/c1-37-25-8-5-17(12-27(25)39-3)9-20-16-41-31(36)21(20)10-18-11-22(30(35)28(13-18)40-4)23(15-32)29(34)19-6-7-24(33)26(14-19)38-2/h5-8,11-14,20-21,23,29,32-35H,9-10,15-16H2,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)O)C(CO)C(C4=CC(=C(C=C4)O)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients