ID: ALA248359

Max Phase: Preclinical

Molecular Formula: C41H63NaO17S

Molecular Weight: 861.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C[C@H](O)C67C(=O)O[C@@](C)(C8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)[C@@H]5CCC4C3(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]

Standard InChI:  InChI=1S/C41H64O17S.Na/c1-19-27(43)29(45)30(46)32(53-19)55-31-28(44)22(58-59(49,50)51)18-52-33(31)54-25-12-14-37(6)21-17-24(42)41-34(47)57-39(8,26-11-13-35(2,3)56-26)40(41,48)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5;/h17,19-20,22-33,42-46,48H,9-16,18H2,1-8H3,(H,49,50,51);/q;+1/p-1/t19-,20-,22-,23?,24+,25+,26?,27-,28+,29+,30-,31-,32+,33+,37-,38+,39+,40+,41?;/m1./s1

Standard InChI Key:  XPKZSKANINADOD-DZMFXSCCSA-M

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: 861.01

Molecular Weight (Monoisotopic): 860.3864

AlogP: 1.43

#Rotatable Bonds: 7

Polar Surface Area: 257.43

Molecular Species: ACID

HBA: 16

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -1.97

CX Basic pKa:

CX LogP: -0.33

CX LogD: -0.87

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: 2.91

References

1. Kumar R, Chaturvedi AK, Shukla PK, Lakshmi V..  (2007)  Antifungal activity in triterpene glycosides from the sea cucumber Actinopyga lecanora.,  17  (15): [PMID:17587569] [10.1016/j.bmcl.2006.12.052]

Source

Source(1):

• Scientific Literature