ID: ALA4125877

Max Phase: Preclinical

Molecular Formula: C54H90O24

Molecular Weight: 1123.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

Standard InChI:  InChI=1S/C54H90O24/c1-22(9-13-33(51(4,5)70)77-49-45(41(66)36(61)28(20-57)74-49)78-48-44(69)39(64)35(60)27(19-56)73-48)23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)40(65)37(62)29(75-47)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-30,32-49,55-57,59-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1

Standard InChI Key:  YWAKRLANXLYUMX-JFXUWAJOSA-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: 1123.29

Molecular Weight (Monoisotopic): 1122.5822

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. Niu B, Ke CQ, Li BH, Li Y, Yi Y, Luo Y, Shuai L, Yao S, Lin LG, Li J, Ye Y..  (2017)  Cucurbitane Glucosides from the Crude Extract of Siraitia grosvenorii with Moderate Effects on PGC-1α Promoter Activity.,  80  (5): [PMID:28448136] [10.1021/acs.jnatprod.6b01086]

Source

Source(1):

• Scientific Literature