ID: ALA5288671

Max Phase: Preclinical

Molecular Formula: C54H88O23

Molecular Weight: 1105.28

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C54H88O23/c1-22-32(59)36(63)40(67)44(70-22)75-42-38(65)34(61)26(20-56)72-46(42)74-31-12-13-51(6)28(50(31,4)5)11-14-52(7)29(51)10-9-23-24-17-49(2,3)15-16-54(24,30(58)18-53(23,52)8)48(69)77-47-43(39(66)35(62)27(21-57)73-47)76-45-41(68)37(64)33(60)25(19-55)71-45/h9,22,24-47,55-68H,10-21H2,1-8H3/t22-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,51-,52+,53+,54+/m0/s1

Standard InChI Key:  OZRGQBMVSUMQAQ-IRQAUCRASA-N

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

Properties

Molecular Weight: 1105.28

Molecular Weight (Monoisotopic): 1104.5716

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