ID: ALA2269306

Max Phase: Preclinical

Molecular Formula: C28H29NO7

Molecular Weight: 491.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1

Standard InChI Key:  UUOCVXYUMKAOKK-GWNOIRNCSA-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: 491.54

Molecular Weight (Monoisotopic): 491.1944

AlogP: 2.71

#Rotatable Bonds: 6

Polar Surface Area: 106.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.63

CX Basic pKa:

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.49

Np Likeness Score: 1.30

References

1. Engelmeier D, Hadacek F, Pacher T, Vajrodaya S, Greger H..  (2000)  Cyclopenta[b]benzofurans from Aglaia species with pronounced antifungal activity against rice blast fungus (Pyricularia grisea).,  48  (4): [PMID:10775404] [10.1021/jf990509h]

Source

Source(1):

• Scientific Literature