ID: ALA4280497

Max Phase: Preclinical

Molecular Formula: C47H76O17

Molecular Weight: 913.11

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C47H76O17/c1-21-29(51)31(53)33(55)39(60-21)62-35-26(19-48)61-40(36(34(35)56)63-38-32(54)30(52)25(50)20-59-38)64-37-24(49)18-44(6)27(43(37,4)5)11-12-46(8)28(44)10-9-22-23-17-42(2,3)13-15-47(23,41(57)58)16-14-45(22,46)7/h9,21,23-40,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+,40+,44+,45-,46-,47+/m1/s1

Standard InChI Key:  FKHSISJCYMSTTH-CCKAVJAYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 913.11

Molecular Weight (Monoisotopic): 912.5083

AlogP: 1.34

#Rotatable Bonds: 8

Polar Surface Area: 274.75

Molecular Species: ACID

HBA: 16

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.74

CX Basic pKa:

CX LogP: 1.88

CX LogD: -0.72

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.12

Np Likeness Score: 2.71

References

1. Mair CE, Grienke U, Wilhelm A, Urban E, Zehl M, Schmidtke M, Rollinger JM..  (2018)  Anti-Influenza Triterpene Saponins from the Bark of Burkea africana.,  81  (3): [PMID:29394063] [10.1021/acs.jnatprod.7b00774]

Source

Source(1):

• Scientific Literature