melampodin-A acetate

ID: ALA3581242

Chembl Id: CHEMBL3581242

PubChem CID: 122178696

Max Phase: Preclinical

Molecular Formula: C22H24O10

Molecular Weight: 448.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@@H]2/C=C\[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12

Standard InChI:  InChI=1S/C22H24O10/c1-9-16-14(30-19(9)24)7-6-13-15(29-13)8-12(20(25)27-5)17(28-11(3)23)18(16)31-21(26)22(4)10(2)32-22/h6-8,10,13-18H,1H2,2-5H3/b7-6-,12-8+/t10-,13-,14+,15+,16-,17+,18-,22-/m0/s1

Standard InChI Key:  TVPJLKRPTAJTQO-DVMHEHNZSA-N

Alternative Forms

1. Parent:

   

   ALA3581242

   ---

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

Calculated Properties

Molecular Weight: 448.42

Molecular Weight (Monoisotopic): 448.1369

AlogP: 0.54

#Rotatable Bonds: 4

Polar Surface Area: 130.26

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: 2.50

References

1. Robles AJ, Peng J, Hartley RM, Lee B, Mooberry SL..  (2015)  Melampodium leucanthum, a source of cytotoxic sesquiterpenes with antimitotic activities.,  78  (3): [PMID:25685941] [10.1021/np500768s]

Source

Source(1):

• Scientific Literature