Patuletin 3-O-5'''-O-feruloyl-beta-D-apiofuranosyl-(1'''->2'')-beta-D-glucopyranoside

ID: ALA4539511

PubChem CID: 155549869

Max Phase: Preclinical

Molecular Formula: C37H38O21

Molecular Weight: 818.69

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)OC(O)[C@@]2(O)CO[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)[C@@H]2O)ccc1O

Standard InChI: InChI=1S/C37H38O21/c1-51-20-9-14(3-6-17(20)40)4-8-23(43)56-36(49)37(50)13-53-35(33(37)48)58-32-28(47)25(44)22(12-38)55-34(32)57-31-27(46)24-21(11-19(42)30(52-2)26(24)45)54-29(31)15-5-7-16(39)18(41)10-15/h3-11,22,25,28,32-36,38-42,44-45,47-50H,12-13H2,1-2H3/b8-4+/t22-,25-,28+,32-,33+,34-,35+,36?,37-/m1/s1

Standard InChI Key: XBXPWZFHCUFBQM-YJCKAOSSSA-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: 818.69	Molecular Weight (Monoisotopic): 818.1906	AlogP: -0.77	#Rotatable Bonds: 12
Polar Surface Area: 334.42	Molecular Species: NEUTRAL	HBA: 21	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 6.90	CX Basic pKa: ┄	CX LogP: 0.63	CX LogD: -0.03
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.04	Np Likeness Score: 1.85

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-5'''-O-feruloyl-beta-D-apiofuranosyl-(1'''->2'')-beta-D-glucopyranoside

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source