3-O-[{alpha-L-rhamnopyranosyl(1->2)}{alpha-L-rhamnopyranosyl(1->3)}-beta-D-glucopyranosyl],26-O-[beta-D-glucopyranosyl]-(25S)-22alpha-methoxy-furost-5-en-3beta,26-diol

ID: ALA449979

Chembl Id: CHEMBL449979

PubChem CID: 44575150

Max Phase: Preclinical

Molecular Formula: C52H86O22

Molecular Weight: 1063.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C

Standard InChI:  InChI=1S/C52H86O22/c1-21(20-66-46-41(62)40(61)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-43(64)39(60)35(56)24(4)68-48)44(37(58)32(19-54)71-49)72-47-42(63)38(59)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22-,23-,24-,26-,27+,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,44-,45+,46+,47-,48-,49+,50-,51-,52+/m0/s1

Standard InChI Key:  WFGAJPGGDPKUCL-SSHCBQFSSA-N

Alternative Forms

1. Parent:

   

   ALA449979

   (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 1063.24

Molecular Weight (Monoisotopic): 1062.5611

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Sati OP, Pant G.  (1985)  New Furostanol Glycosides from Asparagus plumosus Leaves,  48  (3): [10.1021/np50039a006]

Source

Source(1):

• Scientific Literature