ID: ALA5285354

Max Phase: Preclinical

Molecular Formula: C17H21NO5

Molecular Weight: 319.36

Representations

Canonical SMILES:  COc1c(CC(=O)C(C)C)c(=O)n(C)c2c(OC)c(O)ccc12

Standard InChI:  InChI=1S/C17H21NO5/c1-9(2)13(20)8-11-15(22-4)10-6-7-12(19)16(23-5)14(10)18(3)17(11)21/h6-7,9,19H,8H2,1-5H3

Standard InChI Key:  NZUMNSSOAGCZRT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 319.36

Molecular Weight (Monoisotopic): 319.1420

AlogP: 2.03

#Rotatable Bonds: 5

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.44

CX Basic pKa:

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: 1.27

References

1. Nhoek P, Ahn S, Pel P, Kim YM, Huh J, Kim HW, Noh M, Chin YW..  (2023)  Alkaloids and Coumarins with Adiponectin-Secretion-Promoting Activities from the Leaves of Orixa japonica.,  86  (1.0): [PMID:36529937] [10.1021/acs.jnatprod.2c00844]

Source

Source(1):

• Scientific Literature