Chlojaponilactone B
PubChem CID: 72715021
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| Compound Synonyms | Chlojaponilactone B, 1449382-91-5, [(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-2-yl] acetate, CHEMBL3939917, HY-N8413, AKOS040761486, DA-62269, CS-0144119 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJENQWQXZQCLHL-PVBKFEAWSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.084 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.707 |
| Compound Name | Chlojaponilactone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5731273999999997 |
| Inchi | InChI=1S/C17H18O4/c1-7-10-5-11(10)17(4)6-12-13(8(2)16(19)21-12)15(14(7)17)20-9(3)18/h6,10-11,14-15H,1,5H2,2-4H3/t10-,11-,14-,15+,17+/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C=C2OC1=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients