ID: ALA3289438

Max Phase: Preclinical

Molecular Formula: C32H42O5

Molecular Weight: 506.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(O)C(C)O/C(=C/CC(O)/C=C\C=C\C(C)=C\C=C\C(C)C(O)C(C)CCc2ccccc2)C1=O

Standard InChI:  InChI=1S/C32H42O5/c1-22(13-11-14-23(2)30(34)24(3)18-19-27-15-7-6-8-16-27)12-9-10-17-28(33)20-21-29-32(36)25(4)31(35)26(5)37-29/h6-17,21,23-24,26,28,30,33-35H,18-20H2,1-5H3/b12-9+,14-11+,17-10-,22-13+,29-21+

Standard InChI Key:  AOVUCKZOJAFJDY-PGMTWUBQSA-N

Molecule Features

Natural Product: No

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: 506.68

Molecular Weight (Monoisotopic): 506.3032

AlogP: 6.32

#Rotatable Bonds: 12

Polar Surface Area: 86.99

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.78

CX Basic pKa:

CX LogP: 6.08

CX LogD: 2.81

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: 2.10

References

1. Okanya PW, Mohr KI, Gerth K, Kessler W, Jansen R, Stadler M, Müller R..  (2014)  Hyafurones, hyapyrrolines, and hyapyrones: polyketides from Hyalangium minutum.,  77  (6): [PMID:24848583] [10.1021/np500145f]

Source

Source(1):

• Scientific Literature