5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone
PubChem CID: 5318228
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| Compound Synonyms | 79559-61-8, 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone, 5-Hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one, 5-hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone, 5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone (DHPA), 5-HPH, SCHEMBL32090, MLS000876942, (R)-5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one, MEGxp0_001107, CHEMBL1506910, ACon1_001241, CHEBI:121564, DTXSID901179807, GLXC-20056, HMS2270I16, TCA62273, AKOS027339733, FS-8247, NCGC00169542-01, SMR000440596, DB-296135, CS-0139031, F11845, BRD-A48753142-001-01-2, Q27210123, 1-Phenyl-5-hydroxy-7- (4''-hydroxy-3''-methoxyphenyl) heptane-3-one, 5-Hydroxy-7-(4a(2)-hydroxy-3a(2)-methoxyphenyl)-1-phenyl-3-heptanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COcccCCCCC=O)CCcccccc6))))))))))O))))ccc6O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10253, P51450, P06746, Q9UNA4, Q8NER1, Q9NUW8, P27695 |
| Iupac Name | 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT60, NPT59 |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | O=C(CCCCc1ccccc1)CCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHJPDDBIHSFERA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -3.638 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.752 |
| Synonyms | 5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone, HPH CPD, 14-[1-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetic acid, 5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenylheptan-3-one, 5-hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-phenyl-3-heptanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, cO, cOC |
| Compound Name | 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5925296000000007 |
| Inchi | InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Linear diarylheptanoids |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all