ID: ALA28569

Max Phase: Preclinical

Molecular Formula: C18H18O6

Molecular Weight: 330.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O

Standard InChI:  InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3

Standard InChI Key:  WNFXUXZJJKTDOZ-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 330.34

Molecular Weight (Monoisotopic): 330.1103

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 100.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.50

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.42

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: 2.31

References

1. Liu X, Zhang X, Li J, Zhou H, Carr MJ, Xing W, Zhang Z, Shi W..  (2019)  Effects of Acetylshikonin on the Infection and Replication of Coxsackievirus A16 in Vitro and in Vivo.,  82  (5): [PMID:31063370] [10.1021/acs.jnatprod.8b00735]

Source

Source(1):

• Scientific Literature