Sollasin D
PubChem CID: 10335934
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| Compound Synonyms | Sollasin D, 4-methoxy-6-((E)-2-methyl-4-((1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl)but-1-enyl)pyran-2-one, 4-methoxy-6-[(E)-2-methyl-4-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one, MLS004774118, CHEMBL483420, SMR003500783 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-methoxy-6-[(E)-2-methyl-4-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NCBOYBRBUGFNGR-RRHMOEORSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.114 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.099 |
| Compound Name | Sollasin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3533776782608697 |
| Inchi | InChI=1S/C20H28O3/c1-14(11-18-12-17(22-5)13-19(21)23-18)9-10-20(4)15(2)7-6-8-16(20)3/h7,11-13,16H,6,8-10H2,1-5H3/b14-11+/t16-,20-/m1/s1 |
| Smiles | C[C@@H]1CCC=C([C@@]1(C)CC/C(=C/C2=CC(=CC(=O)O2)OC)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Phlomidis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Splendens (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gnetum Parvifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all