(2S)-5,7-dihydroxy-6-[(E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 71682406
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| Compound Synonyms | CHEMBL3581356 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-6-[(E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPSAJBVTBHIOPK-QFKXSIOCSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.822 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.004 |
| Compound Name | (2S)-5,7-dihydroxy-6-[(E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.433292485714286 |
| Inchi | InChI=1S/C27H34O8/c1-15(7-11-24(31)27(2,3)34-5)6-9-17-19(29)13-23-25(26(17)32)20(30)14-21(35-23)16-8-10-18(28)22(12-16)33-4/h6,8,10,12-13,21,24,28-29,31-32H,7,9,11,14H2,1-5H3/b15-6+/t21-,24?/m0/s1 |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)OC)O)/CCC(C(C)(C)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all