[(2R,3R,4R,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

ID: ALA5277868

Max Phase: Preclinical

Molecular Formula: C34H28O22

Molecular Weight: 788.58

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1

Standard InChI: InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28-,29-,34+/m1/s1

Standard InChI Key: RATQVALKDAUZBW-UGUGPVJNSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

SARS-CoV (424 Activities)

Explore this target

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

Vero C1008 (1716 Activities)

Explore this target

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

S Spike glycoprotein (75 Activities)

Discover Target: S

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

Vero (26788 Activities)

Explore this target

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 788.58	Molecular Weight (Monoisotopic): 788.1072	AlogP: 0.70	#Rotatable Bonds: 9
Polar Surface Area: 377.42	Molecular Species: NEUTRAL	HBA: 22	HBD: 13
#RO5 Violations: 3	HBA (Lipinski): 22	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.55	CX Basic pKa: ┄	CX LogP: 3.41	CX LogD: 3.11
Aromatic Rings: 4	Heavy Atoms: 56	QED Weighted: 0.06	Np Likeness Score: 0.85

References

1. Shagufta, Ahmad I.. (2021) The race to treat COVID-19: Potential therapeutic agents for the prevention and treatment of SARS-CoV-2., 213 [PMID:33486200] [10.1016/j.ejmech.2021.113157]
2. Xiu S, Dick A, Ju H, Mirzaie S, Abdi F, Cocklin S, Zhan P, Liu X.. (2020) Inhibitors of SARS-CoV-2 Entry: Current and Future Opportunities., 63 (21.0): [PMID:32539378] [10.1021/acs.jmedchem.0c00502]

[(2R,3R,4R,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source