LYSIKOKIANOSIDE 1

ID: ALA501046

Max Phase: Preclinical

Molecular Formula: C52H86O21

Molecular Weight: 1047.24

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Synonyms (1): Lysikokianoside 1
Synonyms from Alternative Forms(1):

Canonical SMILES: CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1

Standard InChI: InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1

Standard InChI Key: GQENXAKENMICMF-UXYUNAJASA-N

Associated Targets(Human)

HT-29 80576 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 196354 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BGC-823 3035 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 127892 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A-375 9258 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCT-8 3484 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bel-7402 4577 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Poliovirus 1 1274 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Human alphaherpesvirus 1 11089 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

P388 20296 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Properties

Molecular Weight: 1047.24	Molecular Weight (Monoisotopic): 1046.5662	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. Bloor SJ, Qi L.. (1994) Cytotoxic saponins from New Zealand Myrsine species., 57 (10): [PMID:7807121] [10.1021/np50112a004]
2. Hegde VR, Silver J, Patel MG, Bryant R, Pai J, Das PR, Puar MS, Cox PA.. (1995) Phospholipase D inhibitors from a Myrsine species., 58 (10): [PMID:8676128] [10.1021/np50124a003]
3. Liang D, Hao ZY, Zhang GJ, Zhang QJ, Chen RY, Yu DQ.. (2011) Cytotoxic triterpenoid saponins from Lysimachia clethroides., 74 (10): [PMID:21928797] [10.1021/np2004038]
4. Mu LH, Huang CL, Zhou WB, Guo DH, Liu P.. (2013) Methanolysis of triterpenoid saponin from Ardisia gigantifolia stapf. and structure-activity relationship study against cancer cells., 23 (22): [PMID:24095094] [10.1016/j.bmcl.2013.09.029]