ID: ALA4203794

Max Phase: Preclinical

Molecular Formula: C25H26O7

Molecular Weight: 438.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3

Standard InChI:  InChI=1S/C25H26O7/c1-24(2,30)9-7-16-22(29)20-19(31-23(16)14-6-5-13(26)11-17(14)27)12-18-15(21(20)28)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

Standard InChI Key:  XUHTYQLVSNYQKM-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 438.48

Molecular Weight (Monoisotopic): 438.1679

AlogP: 4.46

#Rotatable Bonds: 4

Polar Surface Area: 120.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.20

CX Basic pKa:

CX LogP: 4.15

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: 2.43

References

1. Lin B, Huang JF, Liu XW, Ma XT, Liu XL, Lu Y, Zhou Y, Guo FM, Feng TT..  (2017)  Rapid, microwave-accelerated synthesis and anti-osteoporosis activities evaluation of Morusin scaffolds and Morusignin L scaffolds.,  27  (11): [PMID:28427808] [10.1016/j.bmcl.2017.04.018]

Source

Source(1):

• Scientific Literature