ID: ALA2304264

Max Phase: Preclinical

Molecular Formula: C43H66O12

Molecular Weight: 774.99

Molecule Type: Small molecule

Representations

Synonyms (1): Arabidopside A
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC/C=C\C[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC[C@@H]1C=CC(=O)[C@@H]1C/C=C\CC

Standard InChI:  InChI=1S/C43H66O12/c1-3-5-11-19-33-30(23-25-35(33)45)17-13-8-7-9-15-21-38(47)52-28-32(29-53-43-42(51)41(50)40(49)37(27-44)55-43)54-39(48)22-16-10-14-18-31-24-26-36(46)34(31)20-12-6-4-2/h5-6,11-12,23-26,30-34,37,40-44,49-51H,3-4,7-10,13-22,27-29H2,1-2H3/b11-5-,12-6-/t30-,31-,32-,33-,34-,37-,40+,41+,42-,43-/m1/s1

Standard InChI Key:  FXAOGBMUKJMRHB-YGJAHLLZSA-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: 774.99

Molecular Weight (Monoisotopic): 774.4554

AlogP: 5.39

#Rotatable Bonds: 27

Polar Surface Area: 186.12

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 6.99

CX LogD: 6.99

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.05

Np Likeness Score: 1.49

References

1. Hisamatsu Y, Goto N, Sekiguchi M, Hasegawa K, Shigemori H..  (2005)  Oxylipins arabidopsides C and D from Arabidopsis thaliana.,  68  (4): [PMID:15844959] [10.1021/np0495938]

Source

Source(1):

• Scientific Literature