(1R,2R,4aS,5R,8aS)-5-(2-acetoxy-2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl)-1-(((tert-butyldimethylsilyl)oxy)methyl)-1,4a-dimethyl-6-methylenedecahydronaphthalen-2-yl acetate

ID: ALA5285086

Chembl Id: CHEMBL5285086

Max Phase: Preclinical

Molecular Formula: C30H48O7Si

Molecular Weight: 548.79

Names and Identifiers

Canonical SMILES:  C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CC(OC(C)=O)C1=CCOC1=O

Standard InChI:  InChI=1S/C30H48O7Si/c1-19-11-12-25-29(7,23(19)17-24(36-20(2)31)22-14-16-34-27(22)33)15-13-26(37-21(3)32)30(25,8)18-35-38(9,10)28(4,5)6/h14,23-26H,1,11-13,15-18H2,2-10H3/t23-,24?,25+,26-,29+,30+/m1/s1

Standard InChI Key:  KFDOFDJXZMIOJU-DUTVQBKCSA-N

Alternative Forms

1. Parent:

   

   ALA5285086

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 548.79

Molecular Weight (Monoisotopic): 548.3169

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Zhang H, Li S, Si Y, Xu H..  (2021)  Andrographolide and its derivatives: Current achievements and future perspectives.,  224  [PMID:34315039] [10.1016/j.ejmech.2021.113710]

Source

Source(1):

• Scientific Literature