Monodictyochromone A

ID: ALA586557

Chembl Id: CHEMBL586557

PubChem CID: 25256841

Max Phase: Preclinical

Molecular Formula: C30H30O11

Molecular Weight: 566.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)c2c(c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)O[C@](C)([C@@H]1OC(=O)C[C@H]1O)CC2=O

Standard InChI:  InChI=1S/C30H30O11/c1-12-7-15(31)23-17(33)10-30(4,28-16(32)9-21(36)39-28)41-26(23)22(12)14-5-6-19-24(25(14)37)18(34)11-29(3,40-19)27-13(2)8-20(35)38-27/h5-7,13,16,27-28,31-32,37H,8-11H2,1-4H3/t13-,16+,27+,28+,29+,30-/m0/s1

Standard InChI Key:  PWCVOPRZVQEZQR-QICUOKTJSA-N

Alternative Forms

1. Parent:

   

   ALA586557

   MONODICTYOCHROMONE A

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: 566.56

Molecular Weight (Monoisotopic): 566.1788

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 165.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.18

CX Basic pKa:

CX LogP: 3.71

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.47

Np Likeness Score: 1.94

References

1. Pontius A, Krick A, Mesry R, Kehraus S, Foegen SE, Müller M, Klimo K, Gerhäuser C, König GM..  (2008)  Monodictyochromes A and B, dimeric xanthone derivatives from the marine algicolous fungus Monodictys putredinis.,  71  (11): [PMID:18939864] [10.1021/np800392w]

Source

Source(1):

• Scientific Literature