ID: ALA275853

Max Phase: Preclinical

Molecular Formula: C24H26O8

Molecular Weight: 442.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@]23OC[C@H](Cc4cc5c(cc42)OCO5)[C@@H]3COC(C)=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H26O8/c1-13(25)29-11-18-15-5-14-6-19-20(31-12-30-19)9-17(14)24(18,32-10-15)16-7-21(26-2)23(28-4)22(8-16)27-3/h6-9,15,18H,5,10-12H2,1-4H3/t15-,18-,24-/m0/s1

Standard InChI Key:  RBZHDMQPGUEKHK-RGUAHJAXSA-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: 3.07

#Rotatable Bonds: 6

Polar Surface Area: 81.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: 1.09

References

1. LaLonde RT, Ramdayal F, Sarko A, Yanai K, Zhang M..  (2003)  Modes of methyleneoxy bridging and their effect on tetrahydronaphthalene lignan cytotoxicity.,  46  (7): [PMID:12646028] [10.1021/jm020158p]

Source

Source(1):

• Scientific Literature