(3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 5318900
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMIPWEKLJVRITL-XQXLXDIESA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.861 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.657 |
| Compound Name | (3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.209888200000002 |
| Inchi | InChI=1S/C30H36O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,28,30-34,36H,5,9,11,13H2,1-4,6H3/t18?,28-,30?/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H](C(O2)C3=C(C=C(C=C3)O)O)O)CC(CC=C(C)C)C(=C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients