6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-4-phenylchromen-2-one
PubChem CID: 11306030
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| Compound Synonyms | CHEMBL1277774, BDBM50330760 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-4-phenylchromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C30H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTNREFYHTKELSQ-XDJHFCHBSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.056 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.451 |
| Compound Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-4-phenylchromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.9997871142857155 |
| Inchi | InChI=1S/C30H34O5/c1-6-20(5)27(32)26-29(34)22(16-15-19(4)12-10-11-18(2)3)28(33)25-23(17-24(31)35-30(25)26)21-13-8-7-9-14-21/h7-9,11,13-15,17,20,33-34H,6,10,12,16H2,1-5H3/b19-15+ |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)C/C=C(\C)/CCC=C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mesua Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all