5-(hydroxymethyl)-3-methoxy-4-(methoxymethyl)-2-methylphenol

ID: ALA2335707

Chembl Id: CHEMBL2335707

PubChem CID: 71658647

Max Phase: Preclinical

Molecular Formula: C11H16O4

Molecular Weight: 212.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Maristachone B | Maristachone B|CHEMBL2335707|CHEBI:197707|5-(hydroxymethyl)-3-methoxy-4-(methoxymethyl)-2-methylphenol

Canonical SMILES:  COCc1c(CO)cc(O)c(C)c1OC

Standard InChI:  InChI=1S/C11H16O4/c1-7-10(13)4-8(5-12)9(6-14-2)11(7)15-3/h4,12-13H,5-6H2,1-3H3

Standard InChI Key:  OKKBKEHOMIHCRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2335707

   MARISTACHONE B

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: 212.24

Molecular Weight (Monoisotopic): 212.1049

AlogP: 1.35

#Rotatable Bonds: 4

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.69

CX Basic pKa:

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: 1.39

References

1. Almeida C, Eguereva E, Kehraus S, König GM..  (2013)  Unprecedented polyketides from a marine sponge-associated Stachylidium sp.,  76  (3): [PMID:23268694] [10.1021/np300668j]

Source

Source(1):

• Scientific Literature