ID: ALA5268711

Max Phase: Preclinical

Molecular Formula: C34H58O10

Molecular Weight: 626.83

Representations

Canonical SMILES:  CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)CC[C@H](CO)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C34H58O10/c1-17(2)19(15-35)8-7-18(3)25-27(39)28(40)30-33(25,5)12-10-24-32(4)11-9-20(13-21(32)22(36)14-34(24,30)41)44-31-29(42-6)26(38)23(37)16-43-31/h13,17-20,22-31,35-41H,7-12,14-16H2,1-6H3/t18-,19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+/m1/s1

Standard InChI Key:  FAIKPJAKDAZGGB-HYMVMEEQSA-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: 626.83

Molecular Weight (Monoisotopic): 626.4030

AlogP: 1.75

#Rotatable Bonds: 9

Polar Surface Area: 169.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.73

CX Basic pKa:

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: 2.98

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