ID: ALA3290502

Max Phase: Preclinical

Molecular Formula: C26H36O4

Molecular Weight: 412.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@@H]2C(C)=C[C@@H]3CC(C)=CC[C@H]3[C@@H]2[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]1[C@H](C)CC

Standard InChI:  InChI=1S/C26H36O4/c1-6-16(3)26-18(5)23-17(4)14-19-13-15(2)11-12-20(19)24(23)25(29)21(30-26)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-26,29H,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:  LBYDPIJWXFEKAF-HVTBUZGZSA-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: 412.57

Molecular Weight (Monoisotopic): 412.2614

AlogP: 5.08

#Rotatable Bonds: 5

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: 4.77

CX LogD: 1.58

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: 2.91

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