ID: ALA4166619

Max Phase: Preclinical

Molecular Formula: C24H26O8

Molecular Weight: 442.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@@H]2Oc3c(OC)cc(/C=C/COC(C)=O)cc3[C@H]2COC(C)=O)ccc1O

Standard InChI:  InChI=1S/C24H26O8/c1-14(25)30-9-5-6-16-10-18-19(13-31-15(2)26)23(32-24(18)22(11-16)29-4)17-7-8-20(27)21(12-17)28-3/h5-8,10-12,19,23,27H,9,13H2,1-4H3/b6-5+/t19-,23+/m1/s1

Standard InChI Key:  TYXVTGSQLKCKCF-SFPOZDJVSA-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: 442.46

Molecular Weight (Monoisotopic): 442.1628

AlogP: 3.77

#Rotatable Bonds: 8

Polar Surface Area: 100.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.91

CX Basic pKa:

CX LogP: 2.72

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: 1.70

References

1. Du Y, Valenciano AL, Goetz M, Cassera MB, Kingston DGI..  (2018)  Antiplasmodial Diterpenoids and a Benzotropolone from Petradoria pumila.,  81  (5): [PMID:29738243] [10.1021/acs.jnatprod.8b00135]

2. Odonbayar B, Murata T, Suganuma K, Ishikawa Y, Buyankhishig B, Batkhuu J, Sasaki K..  (2019)  Acylated Lignans Isolated from Brachanthemum gobicum and Their Trypanocidal Activity.,  82  (4): [PMID:30896183] [10.1021/acs.jnatprod.8b00670]

Source

Source(1):

• Scientific Literature