beta-Dglucopyranosyl-3-O-(2-O-sulfo-beta-D-galactopyranosyl)-(1->2)-alpha-L-arabinopyranoside-30-alolean-12-en-28-oate; Atriplexogenin I

ID: ALA4529661

PubChem CID: 155545627

Max Phase: Preclinical

Molecular Formula: C47H74O21S

Molecular Weight: 1007.15

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C=O)CC[C@]5(C(=O)O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI: InChI=1S/C47H74O21S/c1-42(2)27-9-12-46(6)28(8-7-22-23-17-43(3,21-50)13-15-47(23,16-14-45(22,46)5)41(58)67-38-35(57)33(55)31(53)25(18-48)63-38)44(27,4)11-10-29(42)65-39-36(30(52)24(51)20-62-39)66-40-37(68-69(59,60)61)34(56)32(54)26(19-49)64-40/h7,21,23-40,48-49,51-57H,8-20H2,1-6H3,(H,59,60,61)/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,43-,44-,45+,46+,47-/m0/s1

Standard InChI Key: MLMKXNMNIVAPBP-QLXNBZJSSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Micrococcus flavus (568 Activities)

Explore this target

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

Listeria monocytogenes (2626 Activities)

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

Pseudomonas aeruginosa (123386 Activities)

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

Escherichia coli (133304 Activities)

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

Natural Product: No	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

Natural Product: No

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: 1007.15	Molecular Weight (Monoisotopic): 1006.4443	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. Stanković J, Gođevac D, Tešević V, Dajić-Stevanović Z, Ćirić A, Soković M, Novaković M.. (2019) Antibacterial and Antibiofilm Activity of Flavonoid and Saponin Derivatives from Atriplex tatarica against Pseudomonas aeruginosa., 82 (6): [PMID:31181926] [10.1021/acs.jnatprod.8b00970]

beta-Dglucopyranosyl-3-O-(2-O-sulfo-beta-D-galactopyranosyl)-(1->2)-alpha-L-arabinopyranoside-30-alolean-12-en-28-oate; Atriplexogenin I

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source