ID: ALA4529661

Max Phase: Preclinical

Molecular Formula: C47H74O21S

Molecular Weight: 1007.15

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C=O)CC[C@]5(C(=O)O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C47H74O21S/c1-42(2)27-9-12-46(6)28(8-7-22-23-17-43(3,21-50)13-15-47(23,16-14-45(22,46)5)41(58)67-38-35(57)33(55)31(53)25(18-48)63-38)44(27,4)11-10-29(42)65-39-36(30(52)24(51)20-62-39)66-40-37(68-69(59,60)61)34(56)32(54)26(19-49)64-40/h7,21,23-40,48-49,51-57H,8-20H2,1-6H3,(H,59,60,61)/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,43-,44-,45+,46+,47-/m0/s1

Standard InChI Key:  MLMKXNMNIVAPBP-QLXNBZJSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1007.15

Molecular Weight (Monoisotopic): 1006.4443

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. Stanković J, Gođevac D, Tešević V, Dajić-Stevanović Z, Ćirić A, Soković M, Novaković M..  (2019)  Antibacterial and Antibiofilm Activity of Flavonoid and Saponin Derivatives from Atriplex tatarica against Pseudomonas aeruginosa.,  82  (6): [PMID:31181926] [10.1021/acs.jnatprod.8b00970]

Source

Source(1):

• Scientific Literature