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Compounds
ALA3343919

silphioside B

ID: ALA3343919

Chembl Id: CHEMBL3343919

PubChem CID: 13518132

Max Phase: Preclinical

Molecular Formula: C42H68O13

Molecular Weight: 780.99

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI: InChI=1S/C42H68O13/c1-37(2)14-16-42(36(51)55-35-33(50)31(48)29(46)24(20-44)53-35)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-50H,9-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42-/m0/s1

Standard InChI Key: LKYABSOYLMWGQR-WLMDKFIXSA-N

Alternative Forms

Parent:

ALA3343919
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-

Associated Targets(Human)

NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)

Discover Target: NFKB2

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

F3 Tclin Coagulation factor III (225 Activities)

Discover Target: F3

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

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 780.99	Molecular Weight (Monoisotopic): 780.4660	AlogP: 2.32	#Rotatable Bonds: 6
Polar Surface Area: 215.83	Molecular Species: NEUTRAL	HBA: 13	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.90	CX Basic pKa: ┄	CX LogP: 2.56	CX LogD: 2.56
Aromatic Rings: ┄	Heavy Atoms: 55	QED Weighted: 0.11	Np Likeness Score: 2.54

References

1. Xi FM, Li CT, Han J, Yu SS, Wu ZJ, Chen WS.. (2014) Thiophenes, polyacetylenes and terpenes from the aerial parts of Eclipata prostrate., 22 (22): [PMID:25443644] [10.1016/j.bmc.2014.06.051]
2. Wang WW, Xu SH, Zhao YZ, Zhang C, Zhang YY, Yu BY, Zhang J.. (2017) Microbial hydroxylation and glycosylation of pentacyclic triterpenes as inhibitors on tissue factor procoagulant activity., 27 (4): [PMID:28109788] [10.1016/j.bmcl.2016.12.066]

Source

Source(1):

Scientific Literature