(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
PubChem CID: 54584323
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| Compound Synonyms | CHEMBL1761952, BDBM50340948, (1E,3E,7R*,8R*,11E)-1-(2-methoxypropan-2-yl)-4,8,12-trimethyloxabicyclo[12.1.0]-pentadeca-1,3,11-triene |
|---|---|
| Topological Polar Surface Area | 21.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q99814, n.a. |
| Iupac Name | (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene |
| Prediction Hob | 1.0 |
| Target Id | NPT3973 |
| Xlogp | 3.8 |
| Molecular Formula | C21H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVESFYBFQSGMDH-YMYVTDHFSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.389 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.891 |
| Compound Name | (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 318.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.095606200000001 |
| Inchi | InChI=1S/C21H34O2/c1-16-8-7-15-21(5)19(23-21)14-11-17(2)10-13-18(12-9-16)20(3,4)22-6/h8,10,13,19H,7,9,11-12,14-15H2,1-6H3/b16-8+,17-10+,18-13+/t19-,21+/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@H](O2)CC/C(=C/C=C(\CC1)/C(C)(C)OC)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all