(22R, 25S)-spirost-5-en-3 beta,15alpha-diol 3-O-(beta-D-glucopyranosyl(1->2)-beta-D-glucopyranosyl-(1->4)-(alpha-L-rhamnopyranosyl-(1->2))-beta-D-galactopyranoside)]

ID: ALA2270326

PubChem CID: 76308727

Max Phase: Preclinical

Molecular Formula: C51H82O23

Molecular Weight: 1063.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@@]2(OC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[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]1[C@@H]2C

Standard InChI:  InChI=1S/C51H82O23/c1-19-8-13-51(65-18-19)20(2)29-42(74-51)34(58)30-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(29,30)5)67-47-44(73-45-38(62)35(59)31(55)21(3)66-45)40(64)41(28(17-54)70-47)71-48-43(37(61)33(57)27(16-53)69-48)72-46-39(63)36(60)32(56)26(15-52)68-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,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+/m0/s1

Standard InChI Key:  QGOHEFZIBCRWRE-NPXWBSKESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2270326

   Luciamin

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1063.19

Molecular Weight (Monoisotopic): 1062.5247

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. Soulé S, Güntner C, Väzquez A, Argandoña V, Moyna P, Ferreira F..  (2000)  An aphid repellent glycoside from Solanum laxum.,  55  (3): [PMID:11142845] [10.1016/s0031-9422(00)00273-9]

Source

Source(1):

• Scientific Literature