leucanthin-A

ID: ALA3581240

Chembl Id: CHEMBL3581240

PubChem CID: 122178694

Max Phase: Preclinical

Molecular Formula: C23H26O10

Molecular Weight: 462.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H26O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h7-9,11,14-18H,1H2,2-6H3/b9-7-,13-8+/t11-,14+,15+,16-,17-,18+,22-,23-/m0/s1

Standard InChI Key:  OHHDXIRXYVPFMP-RXVUQRMFSA-N

Alternative Forms

1. Parent:

   

   ALA3581240

   ---

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: 462.45

Molecular Weight (Monoisotopic): 462.1526

AlogP: 0.93

#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: 1.77

CX LogD: 1.77

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: 2.60

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