ID: ALA5289066

Max Phase: Preclinical

Molecular Formula: C54H88O22

Molecular Weight: 1089.28

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]7CC(C)(C)C[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[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/C54H88O22/c1-22-31(57)34(60)39(65)45(69-22)73-30-19-49(3,4)18-25-24-10-11-28-51(6)14-13-29(52(7,21-56)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-48-43(38(64)37(63)41(74-48)44(67)68)76-47-42(36(62)33(59)26(20-55)71-47)75-46-40(66)35(61)32(58)23(2)70-46/h10,22-23,25-43,45-48,55-66H,11-21H2,1-9H3,(H,67,68)/t22-,23-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1

Standard InChI Key:  JVMAPBJQCGSNSC-HEACKYBYSA-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: 1089.28

Molecular Weight (Monoisotopic): 1088.5767

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