ID: ALA463014

Max Phase: Preclinical

Molecular Formula: C15H14O6

Molecular Weight: 290.27

Molecule Type: Small molecule

Representations

Synonyms (1): Isoplumericin
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C1\C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43

Standard InChI:  InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1

Standard InChI Key:  VFXXNAVZODKBIW-SIEBBUFOSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 290.27

Molecular Weight (Monoisotopic): 290.0790

AlogP: 0.84

#Rotatable Bonds: 1

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: 3.11

References

1. Abdel-Kader MS, Wisse J, Evans R, van der Werff H, Kingston DG..  (1997)  Bioactive iridoids and a new lignan from Allamanda cathartica and Himatanthus fallax from the Suriname rainforest.,  60  (12): [PMID:9428163] [10.1021/np970253e]

2. Anderson JE, Chang CJ, McLaughlin JL..  (1988)  Bioactive components of Allamanda schottii.,  51  (2): [PMID:3379414] [10.1021/np50056a018]

3. Bekhit AA, El-Agroudy E, Helmy A, Ibrahim TM, Shavandi A, Bekhit AEA..  (2018)  Leishmania treatment and prevention: Natural and synthesized drugs.,  160  [PMID:30342363] [10.1016/j.ejmech.2018.10.022]

Source

Source(1):

• Scientific Literature