(1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol
PubChem CID: 122196277
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3634656, BDBM50131219 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q9R1S4 |
| Iupac Name | (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NQFSVTNYDHJLAT-BKEOZZTQSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.556 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.125 |
| Compound Name | (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3783256 |
| Inchi | InChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3/b14-6-/t15-,16-,17-,18+,19-,20+/m1/s1 |
| Smiles | C/C/1=C/C[C@H]([C@]2(CC[C@](O2)(C[C@H]([C@@]3(CC[C@H]1O3)C)O)C(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boswellia Frereana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Boswellia Thurifera (Plant) Rel Props:Reference: