ID: ALA4281234

Max Phase: Preclinical

Molecular Formula: C47H76O17

Molecular Weight: 913.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[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]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C47H76O17/c1-20(2)22-11-14-47(42(57)58)16-15-45(7)23(29(22)47)9-10-28-44(6)17-24(49)38(43(4,5)27(44)12-13-46(28,45)8)64-41-37(63-39-33(54)31(52)25(50)19-59-39)35(56)36(26(18-48)61-41)62-40-34(55)32(53)30(51)21(3)60-40/h21-41,48-56H,1,9-19H2,2-8H3,(H,57,58)/t21-,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,39+,40+,41+,44+,45-,46-,47+/m1/s1

Standard InChI Key:  LMWPGVACTQMTJP-TZNYAGNYSA-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: 1.20

#Rotatable Bonds: 9

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: 4.75

CX Basic pKa:

CX LogP: 1.93

CX LogD: -0.67

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.12

Np Likeness Score: 2.63

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