(2E,4E)-5-[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal
PubChem CID: 76320822
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3087758 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E,4E)-5-[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OAIHJXPEYJVLCP-SPPJZLJKSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.048 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.275 |
| Compound Name | (2E,4E)-5-[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7097404 |
| Inchi | InChI=1S/C20H28O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h5-6,10,12,15-18,22H,2,7-9,11H2,1,3-4H3/b10-5+,13-6+/t15-,16+,17-,18+,19-,20-/m0/s1 |
| Smiles | C/C(=C\C=C\[C@]1([C@H]2[C@@H]1[C@@H]3[C@@H](CC[C@]3(C)O)C(=C)CC2)C)/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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: