ID: ALA4536789

Max Phase: Preclinical

Molecular Formula: C19H24O6

Molecular Weight: 348.40

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12

Standard InChI:  InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16+,17+/m0/s1

Standard InChI Key:  NOZAJYKZMCFNFG-WULVTUHRSA-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: 348.40

Molecular Weight (Monoisotopic): 348.1573

AlogP: 1.59

#Rotatable Bonds: 4

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: 3.34

References

1. Kishore N, Kumar P, Shanker K, Verma AK..  (2019)  Human disorders associated with inflammation and the evolving role of natural products to overcome.,  179  [PMID:31255927] [10.1016/j.ejmech.2019.06.034]

2. Bitchagno GTM, Schüffler A, Gross J, Krumb M, Tane P, Opatz T..  (2022)  Sesquiterpene Lactones from Vernonia tufnelliae: Structural Characterization and Biological Evaluation.,  85  (7.0): [PMID:35704432] [10.1021/acs.jnatprod.2c00055]

Source

Source(1):

• Scientific Literature