ID: ALA3290499

Max Phase: Preclinical

Molecular Formula: C26H36O6

Molecular Weight: 444.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC[C@@H]2[C@H](C=C(C)[C@H]3[C@]4(C)OCC[C@@H](C)[C@H]4O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]23O)C1

Standard InChI:  InChI=1S/C26H36O6/c1-15-9-10-19-18(13-15)14-17(3)22-25(4)24(16(2)11-12-31-25)32-20(23(29)26(19,22)30)7-5-6-8-21(27)28/h5-9,14,16,18-20,22-24,29-30H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m1/s1

Standard InChI Key:  ROAXMKARTPGXAB-ITGIICLMSA-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: 444.57

Molecular Weight (Monoisotopic): 444.2512

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 96.22

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.73

CX Basic pKa:

CX LogP: 2.72

CX LogD: -0.57

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: 3.09

References

1. Le DH, Takenaka Y, Hamada N, Mizushina Y, Tanahashi T..  (2014)  Polyketides from the cultured lichen mycobiont of a Vietnamese Pyrenula sp.,  77  (6): [PMID:24926891] [10.1021/np500143k]

Source

Source(1):

• Scientific Literature