8-[(1E,3R,5R,6R)-3,6-dihydroxy-5-(7-methoxy-2-oxochromen-8-yl)-3,7-dimethylocta-1,7-dienyl]-7-methoxychromen-2-one
PubChem CID: 145952590
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| Compound Synonyms | CHEMBL4175211 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 8-[(1E,3R,5R,6R)-3,6-dihydroxy-5-(7-methoxy-2-oxochromen-8-yl)-3,7-dimethylocta-1,7-dienyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C30H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNQOBDYVOQASHC-VTXLIHHXSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.866 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.917 |
| Compound Name | 8-[(1E,3R,5R,6R)-3,6-dihydroxy-5-(7-methoxy-2-oxochromen-8-yl)-3,7-dimethylocta-1,7-dienyl]-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.581358084210528 |
| Inchi | InChI=1S/C30H30O8/c1-17(2)27(33)21(26-23(36-5)11-7-19-9-13-25(32)38-29(19)26)16-30(3,34)15-14-20-22(35-4)10-6-18-8-12-24(31)37-28(18)20/h6-15,21,27,33-34H,1,16H2,2-5H3/b15-14+/t21-,27+,30+/m1/s1 |
| Smiles | CC(=C)[C@@H]([C@H](C[C@](C)(/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC)O)C3=C(C=CC4=C3OC(=O)C=C4)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients