ID: ALA5268935

Max Phase: Preclinical

Molecular Formula: C53H86O22

Molecular Weight: 1075.25

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@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C53H86O22/c1-22-31(57)34(60)38(64)44(69-22)74-41-32(58)25(56)20-68-46(41)75-42-37(63)36(62)40(43(66)67)73-47(42)71-29-12-13-50(5)27(51(29,6)21-55)11-14-53(8)28(50)10-9-23-24-17-48(2,3)30(18-49(24,4)15-16-52(23,53)7)72-45-39(65)35(61)33(59)26(19-54)70-45/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67)/t22-,24-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41+,42+,44-,45-,46-,47+,49-,50-,51+,52+,53+/m0/s1

Standard InChI Key:  IRVFKMFIWSXNCS-KICRTOJHSA-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: 1075.25

Molecular Weight (Monoisotopic): 1074.5611

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