ID: ALA4284973

Max Phase: Preclinical

Molecular Formula: C42H68O15

Molecular Weight: 812.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C42H68O15/c1-19(2)20-9-12-41(37(52)53)13-14-42(18-45)21(27(20)41)7-8-26-39(5)15-22(46)34(38(3,4)25(39)10-11-40(26,42)6)57-36-33(31(50)29(48)24(17-44)55-36)56-35-32(51)30(49)28(47)23(16-43)54-35/h20-36,43-51H,1,7-18H2,2-6H3,(H,52,53)/t20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,39-,40+,41-,42-/m0/s1

Standard InChI Key:  ATDIQUJPWJEUGD-HNCGITCPSA-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: 812.99

Molecular Weight (Monoisotopic): 812.4558

AlogP: 0.68

#Rotatable Bonds: 9

Polar Surface Area: 256.29

Molecular Species: ACID

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.65

CX Basic pKa:

CX LogP: 0.74

CX LogD: -1.94

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.11

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