ID: ALA4557820

Max Phase: Preclinical

Molecular Formula: C53H84O23

Molecular Weight: 1089.23

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]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)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/C53H84O23/c1-48(2)29-9-12-52(6)30(8-7-23-24-17-49(3,22-57)13-15-53(24,16-14-51(23,52)5)47(68)76-44-40(67)37(64)34(61)27(19-55)71-44)50(29,4)11-10-31(48)73-45-41(32(59)25(58)21-69-45)75-46-42(38(65)35(62)28(20-56)72-46)74-43-39(66)36(63)33(60)26(18-54)70-43/h7,22,24-46,54-56,58-67H,8-21H2,1-6H3/t24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,49-,50-,51+,52+,53-/m0/s1

Standard InChI Key:  YEMXBZDJQOAHLA-KJIQPPNDSA-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: 1089.23

Molecular Weight (Monoisotopic): 1088.5403

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