Schweinfurthin G
PubChem CID: 16116603
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| Compound Synonyms | schweinfurthin G, 3-deoxyvedelianin, CHEBI:66437, (+)-(2R,4aR,9aR)-schweinfurthin G, (2R,4aR,9aR)-7-{(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]ethenyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,5-diol, (2R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol, (2R,4aR,9aR)-7-((E)-2-(3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl)ethenyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,5-diol, (2R,4aR,9aR)-7-((E)-2-(3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl)ethenyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol, CHEMBL223142, SCHEMBL24867156, BDBM50630094, Q27134998, 929615-04-3 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C29H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGJIPMVTBQUUQL-GEDZTWKOSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -3.039 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.051 |
| Compound Name | Schweinfurthin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.894608870588236 |
| Inchi | InChI=1S/C29H36O5/c1-17(2)6-9-21-22(30)13-19(14-23(21)31)8-7-18-12-20-16-25-28(3,4)26(33)10-11-29(25,5)34-27(20)24(32)15-18/h6-8,12-15,25-26,30-33H,9-11,16H2,1-5H3/b8-7+/t25-,26-,29-/m1/s1 |
| Smiles | CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(CC[C@H](C([C@H]4C3)(C)C)O)C)O)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;npass_chem_all