(1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
PubChem CID: 122196282
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3634661, BDBM50131221 |
|---|---|
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q9R1S4 |
| Iupac Name | (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YCQANNMZZHKNIZ-ZLIHTVQJSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.302 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.289 |
| Compound Name | (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9988202000000004 |
| Inchi | InChI=1S/C20H32O5/c1-12(2)20-7-6-18(4,25-20)16(23)9-15(22)13(3)8-14(21)10-19(5)17(11-20)24-19/h8,12,14,16-17,21,23H,6-7,9-11H2,1-5H3/b13-8+/t14-,16-,17-,18-,19-,20+/m1/s1 |
| Smiles | C/C/1=C\[C@H](C[C@@]2([C@H](O2)C[C@@]3(CC[C@@](O3)([C@@H](CC1=O)O)C)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: