ID: ALA2313550

Max Phase: Preclinical

Molecular Formula: C37H54O9

Molecular Weight: 642.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O

Standard InChI:  InChI=1S/C37H54O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(38)46-36-26-22-27(40-4)32(41-5)35(43-7)31(26)30-25(20-24(2)37(36,3)39)21-28-33(34(30)42-6)45-23-44-28/h21-22,24,36,39H,8-20,23H2,1-7H3/t24-,36-,37-/m0/s1

Standard InChI Key:  AKIOEALOJOVROC-QASQASCGSA-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: 642.83

Molecular Weight (Monoisotopic): 642.3768

AlogP: 8.35

#Rotatable Bonds: 17

Polar Surface Area: 101.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.67

CX Basic pKa:

CX LogP: 8.44

CX LogD: 8.44

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: 1.55

References

1. Liu HW, Yu XZ, Padula D, Pescitelli G, Lin ZW, Wang F, Ding K, Lei M, Gao JM..  (2013)  Lignans from Schisandra sphenathera Rehd. et Wils. and semisynthetic schisantherin A analogues: absolute configuration, and their estrogenic and anti-proliferative activity.,  59  [PMID:23237974] [10.1016/j.ejmech.2012.11.003]

Source

Source(1):

• Scientific Literature