3-O-Geranylforbesione
PubChem CID: 45268895
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| Compound Synonyms | 3-O-Geranylforbesione, CHEMBL558747 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,13S,15R)-6-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-8-hydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C37H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIMUUWRNJBALEP-AWNOVZCOSA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -4.84 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.372 |
| Compound Name | 3-O-Geranylforbesione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.61942361395349 |
| Inchi | InChI=1S/C37H46O6/c1-21(2)11-10-12-24(7)20-41-29-19-28(38)31-32(39)27-17-25-18-30-35(8,9)43-36(34(25)40,16-15-23(5)6)37(27,30)42-33(31)26(29)14-13-22(3)4/h11,13,15,17,19-20,25,30,38H,10,12,14,16,18H2,1-9H3/b24-20+/t25-,30+,36+,37-/m1/s1 |
| Smiles | CC(=CCC/C(=C/OC1=C(C2=C(C(=C1)O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)/C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients