Parthenolide

ID: ALA4580487

Chembl Id: CHEMBL4580487

PubChem CID: 129416166

Max Phase: Preclinical

Molecular Formula: C15H20O3

Molecular Weight: 248.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@@H]2[C@@H]1CC/C(C)=C/CC[C@]1(C)O[C@H]21

Standard InChI:  InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15+/m1/s1

Standard InChI Key:  KTEXNACQROZXEV-LLGHTPABSA-N

Alternative Forms

1. Parent:

   

   ALA4580487

   ---

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 248.32

Molecular Weight (Monoisotopic): 248.1412

AlogP: 2.76

#Rotatable Bonds: ┄

Polar Surface Area: 38.83

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.29

Np Likeness Score: 3.93

References

1. Ordóñez PE, Sharma KK, Bystrom LM, Alas MA, Enriquez RG, Malagón O, Jones DE, Guzman ML, Compadre CM..  (2016)  Dehydroleucodine, a Sesquiterpene Lactone from Gynoxys verrucosa, Demonstrates Cytotoxic Activity against Human Leukemia Cells.,  79  (4): [PMID:27057812] [10.1021/acs.jnatprod.5b00383]

Source

Source(1):

• Scientific Literature