Patuletin 3-O-(2-O-feruloyl)-beta-D-glucuronopyranosyl-(1->2)-beta-D-glucopyranoside; Atriplexin IV

ID: ALA4448043

PubChem CID: 155519262

Max Phase: Preclinical

Molecular Formula: C38H38O22

Molecular Weight: 846.70

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@@H](Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)c(OC)c(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C(=O)O)[C@@H](O)[C@@H]2O)ccc1O

Standard InChI: InChI=1S/C38H38O22/c1-53-19-9-13(3-6-16(19)41)4-8-22(44)57-34-29(50)28(49)33(36(51)52)59-38(34)60-35-27(48)24(45)21(12-39)56-37(35)58-32-26(47)23-20(11-18(43)31(54-2)25(23)46)55-30(32)14-5-7-15(40)17(42)10-14/h3-11,21,24,27-29,33-35,37-43,45-46,48-50H,12H2,1-2H3,(H,51,52)/b8-4+/t21-,24-,27+,28+,29+,33-,34-,35-,37-,38+/m1/s1

Standard InChI Key: AUOAGQOZVIPWBY-VNAKZTKISA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Micrococcus flavus (568 Activities)

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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: 846.70	Molecular Weight (Monoisotopic): 846.1855	AlogP: -0.64	#Rotatable Bonds: 12
Polar Surface Area: 351.49	Molecular Species: ACID	HBA: 21	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 22	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.18	CX Basic pKa: ┄	CX LogP: 0.82	CX LogD: -3.29
Aromatic Rings: 4	Heavy Atoms: 60	QED Weighted: 0.05	Np Likeness Score: 1.80

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]

Patuletin 3-O-(2-O-feruloyl)-beta-D-glucuronopyranosyl-(1->2)-beta-D-glucopyranoside; Atriplexin IV

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source