Oblongifolin G
PubChem CID: 70685499
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| Compound Synonyms | Oblongifolin G, (1R,13R,15S)-15-((2E)-3,7-dimethylocta-2,6-dienyl)-6,7-dihydroxy-14,14,16,16-tetramethyl-1,13-bis(3-methylbut-2-enyl)-3-oxatetracyclo(11.3.1.02,11.04,9)heptadeca-2(11),4,6,8-tetraene-10,12,17-trione, (1R,13R,15S)-15-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,7-dihydroxy-14,14,16,16-tetramethyl-1,13-bis(3-methylbut-2-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione, CHEMBL2021461 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,13R,15S)-15-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,7-dihydroxy-14,14,16,16-tetramethyl-1,13-bis(3-methylbut-2-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C40H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWPQYNXDJNETLD-XAEJDRSRSA-N |
| Fcsp3 | 0.525 |
| Logs | -4.211 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.523 |
| Compound Name | Oblongifolin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 628.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.435639565217393 |
| Inchi | InChI=1S/C40H52O6/c1-23(2)13-12-14-26(7)15-16-31-37(8,9)39(19-17-24(3)4)34(44)32-33(43)27-21-28(41)29(42)22-30(27)46-35(32)40(36(39)45,38(31,10)11)20-18-25(5)6/h13,15,17-18,21-22,31,41-42H,12,14,16,19-20H2,1-11H3/b26-15+/t31-,39+,40-/m1/s1 |
| Smiles | CC(=CCC/C(=C/C[C@H]1C([C@@]2(C3=C(C(=O)C4=CC(=C(C=C4O3)O)O)C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)CC=C(C)C)(C)C)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients