ID: ALA5218561

Max Phase: Preclinical

Molecular Formula: C21H24O10

Molecular Weight: 436.41

Representations

Canonical SMILES:  CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

Standard InChI:  InChI=1S/C21H24O10/c1-8(2)5-6-21-18(28)13-10(4-3-9(23)12(13)15(25)19(21)31-21)29-20-17(27)16(26)14(24)11(7-22)30-20/h3-5,11,14,16-17,19-20,22-24,26-27H,6-7H2,1-2H3/t11-,14-,16+,17-,19-,20-,21+/m1/s1

Standard InChI Key:  XOKTZIGZEDDYOC-VPJKGZDXSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 436.41

Molecular Weight (Monoisotopic): 436.1369

AlogP: -0.56

#Rotatable Bonds: 5

Polar Surface Area: 166.28

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.45

CX Basic pKa:

CX LogP: 0.37

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: 2.80

References

1. Saraux N, Cretton S, Kilicaslan OS, Occioni C, Ferro A, Quirós-Guerrero L, Karimou S, Christen P, Cuendet M..  (2022)  Isolation and Structure Elucidation of Compounds from Sesamum alatum and Their Antiproliferative Activity against Multiple Myeloma Cells.,  85  (12.0): [PMID:36512676] [10.1021/acs.jnatprod.2c00406]

Source

Source(1):

• Scientific Literature