rac-(2E)-1-[5,7-dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID: 10458296
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| Compound Synonyms | (RS)-mallotophilippen E, rac-(2E)-1-[5,7-dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, Mallotophilippen E, CHEBI:66659, CHEBI:73097, (2E)-1-[5,7-dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, (E)-1-[5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C30H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEHURCMYIALHJN-JLHYYAGUSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.214 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.062 |
| Compound Name | rac-(2E)-1-[5,7-dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.400961866666667 |
| Inchi | InChI=1S/C30H34O6/c1-18(2)7-6-15-30(5)16-14-22-27(34)21(11-8-19(3)4)28(35)26(29(22)36-30)24(32)13-10-20-9-12-23(31)25(33)17-20/h7-10,12-14,16-17,31,33-35H,6,11,15H2,1-5H3/b13-10+ |
| Smiles | CC(=CCCC1(C=CC2=C(C(=C(C(=C2O1)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)CC=C(C)C)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients