ID: ALA2368592

Max Phase: Preclinical

Molecular Formula: C51H80O17

Molecular Weight: 965.18

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CC/C=C\CC1C(=O)C=CC1CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC1C=CC(=O)C1C/C=C\CC

Standard InChI:  InChI=1S/C51H80O17/c1-3-5-13-21-36-33(25-27-38(36)53)19-15-9-7-11-17-23-42(55)63-30-35(66-43(56)24-18-12-8-10-16-20-34-26-28-39(54)37(34)22-14-6-4-2)31-64-50-49(62)47(60)45(58)41(68-50)32-65-51-48(61)46(59)44(57)40(29-52)67-51/h5-6,13-14,25-28,33-37,40-41,44-52,57-62H,3-4,7-12,15-24,29-32H2,1-2H3/b13-5-,14-6-/t33?,34?,35?,36?,37?,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1

Standard InChI Key:  JFTWMYLCKKDOGZ-UYNIVNPTSA-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: 965.18

Molecular Weight (Monoisotopic): 964.5396

AlogP: 4.00

#Rotatable Bonds: 32

Polar Surface Area: 265.27

Molecular Species: NEUTRAL

HBA: 17

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 0

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: 1.32

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