ID: ALA4295187

Max Phase: Preclinical

Molecular Formula: C41H54O11

Molecular Weight: 722.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\C)C(=O)O[C@H]1/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@@H](OC(=O)/C(C)=C/C)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C41H54O11/c1-12-23(3)37(44)51-33-26(6)21-31-32(50-39(46)30-17-15-14-16-18-30)27(7)22-41(31,47)35(52-38(45)24(4)13-2)25(5)19-20-40(10,11)36(49-29(9)43)34(33)48-28(8)42/h12-21,25,27,31-36,47H,22H2,1-11H3/b20-19+,23-12+,24-13+,26-21+/t25-,27-,31-,32-,33-,34-,35-,36+,41+/m0/s1

Standard InChI Key:  JPYHWFMKLWQUHC-XIXQQBJESA-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: 722.87

Molecular Weight (Monoisotopic): 722.3666

AlogP: 6.40

#Rotatable Bonds: 8

Polar Surface Area: 151.73

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.43

CX Basic pKa:

CX LogP: 7.65

CX LogD: 7.65

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.14

Np Likeness Score: 2.26

References

1. Kúsz N, Orvos P, Bereczki L, Fertey P, Bombicz P, Csorba A, Tálosi L, Jakab G, Hohmann J, Rédei D..  (2018)  Diterpenoids from Euphorbia dulcis with Potassium Ion Channel Inhibitory Activity with Selective G Protein-Activated Inwardly Rectifying Ion Channel (GIRK) Blocking Effect.,  81  (11): [PMID:30411614] [10.1021/acs.jnatprod.8b00500]

Source

Source(1):

• Scientific Literature