(2S,3S)-6-[(E)-2-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,8-diol
PubChem CID: 145953820
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4166907 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-6-[(E)-2-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C29H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJSWIQFERWNYJM-XHPROGOUSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -2.062 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.872 |
| Compound Name | (2S,3S)-6-[(E)-2-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.170640485714287 |
| Inchi | InChI=1S/C29H36O6/c1-17(2)7-6-10-29(5)26(33)15-20-11-18(13-23(31)27(20)35-29)8-9-19-12-22(30)21-16-25(32)28(3,4)34-24(21)14-19/h7-9,11-14,25-26,30-33H,6,10,15-16H2,1-5H3/b9-8+/t25?,26-,29-/m0/s1 |
| Smiles | CC(=CCC[C@]1([C@H](CC2=C(O1)C(=CC(=C2)/C=C/C3=CC(=C4CC(C(OC4=C3)(C)C)O)O)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients