Garcinialiptone C
PubChem CID: 46209650
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| Compound Synonyms | Garcinialiptone C, (1R,4S,8S,10R)-1-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8-(3-methylbut-2-enyl)-10-((2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl)-3-oxatricyclo(6.3.1.02,6)dodec-2(6)-ene-7,12-dione, (1R,4S,8S,10R)-1-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8-(3-methylbut-2-enyl)-10-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione, CHEMBL1098253, 1220854-34-1 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,8S,10R)-1-(3,4-dihydroxybenzoyl)-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8-(3-methylbut-2-enyl)-10-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C38H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNOWHQWZFXETJW-QBNHHQCHSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -4.742 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.904 |
| Compound Name | Garcinialiptone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.322394866666667 |
| Inchi | InChI=1S/C38H50O7/c1-21(2)11-12-24(23(5)6)17-26-20-37(16-15-22(3)4)32(42)27-19-30(36(9,10)44)45-33(27)38(34(37)43,35(26,7)8)31(41)25-13-14-28(39)29(40)18-25/h13-15,18,24,26,30,39-40,44H,1,5,11-12,16-17,19-20H2,2-4,6-10H3/t24-,26-,30+,37+,38-/m1/s1 |
| Smiles | CC(=CC[C@@]12C[C@H](C([C@@](C1=O)(C3=C(C2=O)C[C@H](O3)C(C)(C)O)C(=O)C4=CC(=C(C=C4)O)O)(C)C)C[C@@H](CCC(=C)C)C(=C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients