ID: ALA5079882

Max Phase: Preclinical

Molecular Formula: C66H116O24

Molecular Weight: 1293.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CCCCCCC)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C66H116O24/c1-9-12-15-17-18-19-22-26-32-37-46(69)86-61-60(90-62-52(75)49(72)47(70)38(4)78-62)57(87-63-53(76)51(74)55(40(6)80-63)84-44(67)35-30-24-16-13-10-2)42(8)82-66(61)88-56-41(7)81-64-54(77)58(56)85-45(68)36-31-27-23-20-21-25-29-34-43(33-28-14-11-3)83-65-59(89-64)50(73)48(71)39(5)79-65/h38-43,47-66,70-77H,9-37H2,1-8H3/t38-,39+,40-,41-,42-,43-,47-,48-,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59+,60+,61+,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key:  QOYOSLCTVMCAKL-RCDBSGHUSA-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: 1293.63

Molecular Weight (Monoisotopic): 1292.7857

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. Saraux N, Imeri D, Quirós-Guerrero L, Karimou S, Christen P, Cuendet M..  (2022)  Phytochemical Investigation of the Roots of Ipomoea asarifolia and Antiproliferative Activity of the Isolated Compounds against Multiple Myeloma Cells.,  85  (1.0): [PMID:34969245] [10.1021/acs.jnatprod.1c00649]

Source

Source(1):

• Scientific Literature