ID: ALA5278578

Max Phase: Preclinical

Molecular Formula: C60H98O28

Molecular Weight: 1267.42

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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[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/C60H98O28/c1-23-34(66)38(70)42(74)49(79-23)86-47-41(73)37(69)28(21-63)82-52(47)84-33-12-13-57(6)30(56(33,4)5)11-14-58(7)31(57)10-9-24-25-17-55(2,3)15-16-60(25,32(65)18-59(24,58)8)54(78)88-53-48(87-51-44(76)40(72)36(68)27(20-62)81-51)45(77)46(29(22-64)83-53)85-50-43(75)39(71)35(67)26(19-61)80-50/h9,23,25-53,61-77H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51-,52-,53-,57-,58+,59+,60+/m0/s1

Standard InChI Key:  FQSOFMFVGNQNIJ-FZUPXRMTSA-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: 1267.42

Molecular Weight (Monoisotopic): 1266.6245

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