Curcumanolide D
PubChem CID: 71578720
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| Compound Synonyms | Curcumanolide D, (5R,6R,9S)-3-(2-hydroxypropan-2-yl)-6-methyl-9-prop-1-en-2-yl-1-oxaspiro(4.4)non-3-en-2-one, (5R,6R,9S)-3-(2-hydroxypropan-2-yl)-6-methyl-9-prop-1-en-2-yl-1-oxaspiro[4.4]non-3-en-2-one, CHEMBL2332424 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P18031 |
| Iupac Name | (5R,6R,9S)-3-(2-hydroxypropan-2-yl)-6-methyl-9-prop-1-en-2-yl-1-oxaspiro[4.4]non-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PULYPMUFWFJDDV-ZETOZRRWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.255 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.394 |
| Compound Name | Curcumanolide D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2445955999999994 |
| Inchi | InChI=1S/C15H22O3/c1-9(2)11-7-6-10(3)15(11)8-12(13(16)18-15)14(4,5)17/h8,10-11,17H,1,6-7H2,2-5H3/t10-,11+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@]12C=C(C(=O)O2)C(C)(C)O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all