6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
PubChem CID: 23250952
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| Compound Synonyms | CHEMBL1277773, BDBM50330759 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| 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-(3-methylbutanoyl)-4-phenylchromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDEGGXJLPSRCOB-XSFVSMFZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.948 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.6 |
| Compound Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.911587114285715 |
| Inchi | InChI=1S/C30H34O5/c1-18(2)10-9-11-20(5)14-15-22-28(33)26-23(21-12-7-6-8-13-21)17-25(32)35-30(26)27(29(22)34)24(31)16-19(3)4/h6-8,10,12-14,17,19,33-34H,9,11,15-16H2,1-5H3/b20-14+ |
| Smiles | CC(C)CC(=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