Pyrenophorol
PubChem CID: 10935870
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| Compound Synonyms | Pyrenophorol, (-)-Pyrenophorol, 22248-41-5, (3E,5S,8R,11E,13S,16R)-5,13-Dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione, (5S,8R,13S,16R)-(-)-PYRENOPHOROL, MLS000863565, MEGxm0_000364, CHEMBL2269362, ACon0_000199, ACon1_000248, DTXSID30448991, CHEBI:191126, SMR000440732, HY-113623, CS-0062718, BRD-K35108233-001-01-2 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P51450, Q16236, O95149, Q9UNA4, Q9Y253, P84022, P63092, Q77YF9, Q9NUW8 |
| Iupac Name | (3E,5S,8R,11E,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBQNDQOKFICJGL-UTBFYLPBSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.259 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.0 |
| Compound Name | Pyrenophorol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6775444 |
| Inchi | InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12-,13+,14+/m1/s1 |
| Smiles | C[C@H]1OC(=O)/C=C/[C@H](CC[C@H](OC(=O)/C=C/[C@H](CC1)O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alphonsea Ventricosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bistorta Amplexicaulis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bixa Orellana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Oxytropis Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Viburnum Prunifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all