ID: ALA3290501

Max Phase: Preclinical

Molecular Formula: C26H38O6

Molecular Weight: 446.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C)[C@H]1O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]2(O)[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@H]2[C@]1(C)O

Standard InChI:  InChI=1S/C26H38O6/c1-6-16(3)24-25(5,30)22-17(4)14-18-13-15(2)11-12-19(18)26(22,31)23(29)20(32-24)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-24,29-31H,6,12-13H2,1-5H3,(H,27,28)/b9-7+,10-8+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m1/s1

Standard InChI Key:  WQAFDIKVNMLDOJ-VHAQSBPASA-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: 446.58

Molecular Weight (Monoisotopic): 446.2668

AlogP: 3.39

#Rotatable Bonds: 5

Polar Surface Area: 107.22

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.73

CX Basic pKa:

CX LogP: 3.00

CX LogD: -0.30

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: 2.92

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