Surinone A
PubChem CID: 21579137
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| Compound Synonyms | SURINONE A, 2-[15-(1,3-benzodioxol-5-yl)pentadecanoyl]-3,4-dihydroxycyclohex-2-en-1-one, CHEMBL227111, 2-[15-(1,3-Benzodioxole-5-yl)pentadecanoyl]-3,6-dihydroxy-2-cyclohexene-1-one |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[15-(1,3-benzodioxol-5-yl)pentadecanoyl]-3,4-dihydroxycyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTNTXKREQUWGAI-UHFFFAOYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.216 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.002 |
| Compound Name | Surinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.991944635294119 |
| Inchi | InChI=1S/C28H40O6/c29-22(27-23(30)16-17-24(31)28(27)32)14-12-10-8-6-4-2-1-3-5-7-9-11-13-21-15-18-25-26(19-21)34-20-33-25/h15,18-19,24,31-32H,1-14,16-17,20H2 |
| Smiles | C1CC(=O)C(=C(C1O)O)C(=O)CCCCCCCCCCCCCCC2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients