Gambospiroene
PubChem CID: 45268894
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| Compound Synonyms | Gambospiroene, CHEMBL541964, 1097882-25-1 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2',15,15-trimethyl-4-(3-methylbut-2-enyl)spiro[2,16-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7,11-tetraene-17,5'-cyclohex-2-ene]-1',9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C38H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BASBNFFOTUXIJJ-LFVJCYFKSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -4.161 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.78 |
| Compound Name | Gambospiroene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.735244290909094 |
| Inchi | InChI=1S/C38H48O6/c1-22(2)11-9-12-24(5)16-18-26-32(40)27(17-15-23(3)4)35-31(33(26)41)34(42)28-13-10-14-30-36(7,8)44-37(38(28,30)43-35)20-19-25(6)29(39)21-37/h10-11,13,15-16,19,28,30,40-41H,9,12,14,17-18,20-21H2,1-8H3/b24-16+ |
| Smiles | CC1=CCC2(CC1=O)C34C(CC=CC3C(=O)C5=C(C(=C(C(=C5O4)CC=C(C)C)O)C/C=C(\C)/CCC=C(C)C)O)C(O2)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients