ID: ALA5270753

Max Phase: Preclinical

Molecular Formula: C40H68O14

Molecular Weight: 772.97

Representations

Canonical SMILES:  CO[C@@H]1[C@@H](O)[C@H](OC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@H](O)[C@@H]3[C@]2(C)CC[C@H]2[C@@]3(O)C[C@@H](O)C3=C[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC)CC[C@@]32C)C(C)C)OC[C@H]1O

Standard InChI:  InChI=1S/C40H68O14/c1-19(2)21(16-51-36-32(47)33(49-6)26(43)18-52-36)9-8-20(3)28-30(45)31(46)35-39(28,5)13-11-27-38(4)12-10-22(14-23(38)24(41)15-40(27,35)48)54-37-34(50-7)29(44)25(42)17-53-37/h14,19-22,24-37,41-48H,8-13,15-18H2,1-7H3/t20-,21-,22+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40+/m1/s1

Standard InChI Key:  KXIPJTRVDXJRTI-AHVCBUDKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 772.97

Molecular Weight (Monoisotopic): 772.4609

AlogP: 0.87

#Rotatable Bonds: 12

Polar Surface Area: 217.22

Molecular Species: NEUTRAL

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.18

CX Basic pKa:

CX LogP: 0.40

CX LogD: 0.40

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: 2.41

References

1. Sasayama Y, Mamiya T, Qi J, Shibata T, Uchida K, Nabeshima T, Ojika M..  (2023)  Neuritogenic steroid glycosides from crown-of-thorns starfish: Possible involvement of p38 mitogen-activated protein kinase and attenuation of cognitive impairment in senescence-accelerated mice (SAMP8) by peripheral administration.,  78  [PMID:36577328] [10.1016/j.bmc.2022.117144]

Source

Source(1):

• Scientific Literature