ID: ALA3290498

Max Phase: Preclinical

Molecular Formula: C26H36O3

Molecular Weight: 396.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H36O3/c1-6-18(3)25-26(5,29-25)24-19(4)16-20-15-17(2)13-14-21(20)22(24)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24-25H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25-,26-/m1/s1

Standard InChI Key:  GEGSNPGPRRSEET-YWHCRWFKSA-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: 396.57

Molecular Weight (Monoisotopic): 396.2664

AlogP: 6.11

#Rotatable Bonds: 7

Polar Surface Area: 49.83

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.23

CX Basic pKa:

CX LogP: 5.83

CX LogD: 2.81

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: 2.74

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]

2. Dao TT, Williams K, de Mattos-Shipley KMJ, Song Z, Takebayashi Y, Simpson TJ, Spencer J, Bailey AM, Willis CL..  (2022)  Cladobotric Acids: Metabolites from Cultures of Cladobotryum sp., Semisynthetic Analogues and Antibacterial Activity.,  85  (3.0): [PMID:35170975] [10.1021/acs.jnatprod.1c01063]

Source

Source(1):

• Scientific Literature