2,3'-dihydroxy-4-methoxy-5',6-dimethyldiphenyl ether

ID: ALA487020

Chembl Id: CHEMBL487020

Cas Number: 33716-82-4

PubChem CID: 182142

Max Phase: Preclinical

Molecular Formula: C15H16O4

Molecular Weight: 260.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Cyperin | Cyperine|Cyperin|33716-82-4|2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol|CHEBI:4041|3,5'-Dimethyl-5-methoxy-(2,3'-oxybisphenol)|Cy[erom|Antibiotic LL-V125a|C09923|LL-V125a|CHEMBL487020|MEGxm0_000353|ACon0_001000|ACon1_001039|DTXSID10955330|Phenol, 2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methyl-|BDBM50601434|AKOS040735056|BS-1515|NCGC00169734-01|2,3'-dihydroxy-4-methoxy-5',6-dimethyl diphenylether|BRD-K96563692-001-01-8|Q27106294|2-(3-Hydroxy-5-methylphenoxy)-5-methoxy-3-metShow More⌵

Canonical SMILES:  COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1

Standard InChI:  InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3

Standard InChI Key:  KXXZLMLLYMPYJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA487020

   CYPERIN

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 260.29

Molecular Weight (Monoisotopic): 260.1049

AlogP: 3.52

#Rotatable Bonds: 3

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.45

CX Basic pKa: ┄

CX LogP: 3.74

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: 0.74

References

1. Weber HA, Gloer JB..  (1988)  Interference Competition Among Natural Fungal Competitors: an Antifungal Metabolite from the Coprophilous Fungus Preussia fleischhakii.,  51  (5): [PMID:21401198] [10.1021/np50059a011]

2. Du L, King JB, Morrow BH, Shen JK, Miller AN, Cichewicz RH..  (2012)  Diarylcyclopentendione metabolite obtained from a Preussia typharum isolate procured using an unconventional cultivation approach.,  75  (10): [PMID:23046341] [10.1021/np300473h]

3. El-Elimat T, Raja HA, Figueroa M, Al Sharie AH, Bunch RL, Oberlies NH..  (2021)  Freshwater Fungi as a Source of Chemical Diversity: A Review.,  84  (3.0): [PMID:33662206] [10.1021/acs.jnatprod.0c01340]

Source

Source(1):

• Scientific Literature