ID: ALA449604

Max Phase: Preclinical

Molecular Formula: C11H12O4

Molecular Weight: 208.21

Molecule Type: Small molecule

Representations

Synonyms (2): (3R)-6-Methoxymellein | 6-Methoxymellein
Synonyms from Alternative Forms(2):

Canonical SMILES:  COc1cc(O)c2c(c1)C[C@@H](C)OC2=O

Standard InChI:  InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1

Standard InChI Key:  AIFNAMVERSBWPS-ZCFIWIBFSA-N

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

Properties

Molecular Weight: 208.21

Molecular Weight (Monoisotopic): 208.0736

AlogP: 1.50

#Rotatable Bonds: 1

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 1.62

References

1. Holler U, Konig GM, Wright AD..  (1999)  Three new metabolites from marine-derived fungi of the genera coniothyrium and microsphaeropsis,  62  (1): [PMID:9917295] [10.1021/np980341e]

2. Engelmeier D, Hadacek F, Hofer O, Lutz-Kutschera G, Nagl M, Wurz G, Greger H..  (2004)  Antifungal 3-butylisocoumarins from Asteraceae-Anthemideae.,  67  (1): [PMID:14738379] [10.1021/np0301339]

Source

Source(1):

• Scientific Literature