Isolushinin F
PubChem CID: 46906439
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| Compound Synonyms | ISOLUSHININ F, (1S,2S,3S,5S,8S,9S,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one, (1S,2S,3S,5S,8S,9S,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one, CHEMBL1164376 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,3S,5S,8S,9S,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFNVKSDNOBXQRP-OOPPFOIBSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.36 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.249 |
| Compound Name | Isolushinin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.548883000000001 |
| Inchi | InChI=1S/C21H30O6/c1-9-10-7-11(22)15-20-6-5-13(23)19(2,3)12(20)8-14(27-18(20)26-4)21(15,16(9)24)17(10)25/h10-15,17-18,22-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14-,15-,17+,18-,20-,21+/m0/s1 |
| Smiles | CC1([C@@H](CC[C@]23[C@@H]1C[C@@H]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O[C@@H]3OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients