ID: ALA5266708

Max Phase: Preclinical

Molecular Formula: C54H88O24

Molecular Weight: 1121.27

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7C[C@@](C)(CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C54H88O24/c1-22-31(59)34(62)40(68)46(72-22)77-42-36(64)33(61)26(19-56)74-47(42)78-43-38(66)37(65)41(44(69)70)76-48(43)75-30-11-12-51(4)27(52(30,5)20-57)10-13-54(7)28(51)9-8-23-24-16-49(2,17-29(58)50(24,3)14-15-53(23,54)6)21-71-45-39(67)35(63)32(60)25(18-55)73-45/h8,22,24-43,45-48,55-68H,9-21H2,1-7H3,(H,69,70)/t22-,24-,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+,45+,46-,47-,48+,49+,50+,51-,52+,53+,54+/m0/s1

Standard InChI Key:  IXHXAYXWWMQCOR-TYRZQETISA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1121.27

Molecular Weight (Monoisotopic): 1120.5666

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. Xu GB, Xiao YH, Zhang QY, Zhou M, Liao SG..  (2018)  Hepatoprotective natural triterpenoids.,  145  [PMID:29353722] [10.1016/j.ejmech.2018.01.011]

Source

Source(1):

• Scientific Literature