ID: ALA3290503

Max Phase: Preclinical

Molecular Formula: C26H36O5

Molecular Weight: 428.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@@H]([C@H](C)CC)O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@@]12O

Standard InChI:  InChI=1S/C26H36O5/c1-6-16(3)25-18(5)26(30)17(4)14-19-13-15(2)11-12-20(19)23(26)24(29)21(31-25)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-25,29-30H,5-6,12-13H2,1-4H3,(H,27,28)/b9-7+,10-8+/t16-,19+,20-,21-,23-,24-,25-,26-/m1/s1

Standard InChI Key:  RNNQLHOUBURQQV-LJTYFLQPSA-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: 428.57

Molecular Weight (Monoisotopic): 428.2563

AlogP: 4.19

#Rotatable Bonds: 5

Polar Surface Area: 86.99

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.81

CX Basic pKa:

CX LogP: 3.81

CX LogD: 0.55

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: 2.94

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