3-[3,8-Dihydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one
PubChem CID: 122182535
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| Compound Synonyms | CHEMBL3594224 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,8-dihydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C25H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NOYKABOIKMCYIR-UHFFFAOYSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.145 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.971 |
| Compound Name | 3-[3,8-Dihydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 444.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.626148800000001 |
| Inchi | InChI=1S/C25H32O7/c1-24(2,31)11-4-12-25(3)22(30)14-18-15(6-10-20(28)23(18)32-25)5-9-19(27)17-8-7-16(26)13-21(17)29/h6-8,10,13,22,26,28-31H,4-5,9,11-12,14H2,1-3H3 |
| Smiles | CC1(C(CC2=C(C=CC(=C2O1)O)CCC(=O)C3=C(C=C(C=C3)O)O)O)CCCC(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients