meleucanthin

ID: ALA3581239

Chembl Id: CHEMBL3581239

PubChem CID: 122178693

Max Phase: Preclinical

Molecular Formula: C23H26O9

Molecular Weight: 446.45

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@@]1(C(=O)OC)C=CC=C(C)[C@H]21

Standard InChI:  InChI=1S/C23H26O9/c1-10-8-7-9-23(21(27)28-6)15(10)16-14(11(2)19(25)30-16)17(18(23)29-13(4)24)31-20(26)22(5)12(3)32-22/h7-9,12,14-18H,2H2,1,3-6H3/t12-,14-,15+,16-,17-,18+,22-,23+/m0/s1

Standard InChI Key:  MJPMGKKVXFTUTF-PAJLOVDVSA-N

Alternative Forms

1. Parent:

   

   ALA3581239

   ---

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: 446.45

Molecular Weight (Monoisotopic): 446.1577

AlogP: 1.41

#Rotatable Bonds: 4

Polar Surface Area: 117.73

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: 2.73

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