Glucofrugoside

ID: ALA4797949

PubChem CID: 101937787

Max Phase: Preclinical

Molecular Formula: C35H54O14

Molecular Weight: 698.80

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI: InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18+,19+,20-,21+,22-,23-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1

Standard InChI Key: OFSZOCPGPLMCBG-XAOCMOARSA-N

Molfile:

 
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M  END

Associated Targets(Human)

BT-549 (31254 Activities)

Explore this target

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

Hs-578T (29457 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

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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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 698.80	Molecular Weight (Monoisotopic): 698.3514	AlogP: -0.75	#Rotatable Bonds: 7
Polar Surface Area: 225.06	Molecular Species: NEUTRAL	HBA: 14	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.18	CX Basic pKa: 0.24	CX LogP: -0.71	CX LogD: -1.13
Aromatic Rings: ┄	Heavy Atoms: 49	QED Weighted: 0.12	Np Likeness Score: 2.84

References

1. Pederson PJ,Cai S,Carver C,Powell DR,Risinger AL,Grkovic T,O'Keefe BR,Mooberry SL,Cichewicz RH. (2020) Triple-Negative Breast Cancer Cells Exhibit Differential Sensitivity to Cardenolides from Calotropis gigantea., 83 (7.0): [PMID:32649211] [10.1021/acs.jnatprod.0c00423]

Glucofrugoside

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source