beta-D-mannopyranose pentakis(3,4,5-trihydroxybenzoate)

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]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Standard InChI: InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35+,41+/m1/s1

Standard InChI Key: QJYNZEYHSMRWBK-FSMZTTNRSA-N

Alternative Forms

Parent:

ALA377052
US9120744, Cde-002

Associated Targets(Human)

SERPINE1 Tchem Plasminogen activator inhibitor-1 (498 Activities)

Discover Target: SERPINE1

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

ANTXR2 Tchem Anthrax toxin receptor 2 (35 Activities)

Discover Target: ANTXR2

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

EA.hy 926 (491 Activities)

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

Associated Targets(non-human)

3T3-L1 (3664 Activities)

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

Mus musculus (284745 Activities)

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

Molecule Features

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 940.68	Molecular Weight (Monoisotopic): 940.1182	AlogP: 1.69	#Rotatable Bonds: 11
Polar Surface Area: 444.18	Molecular Species: NEUTRAL	HBA: 26	HBD: 15
#RO5 Violations: 3	HBA (Lipinski): 26	HBD (Lipinski): 15	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.45	CX Basic pKa: ┄	CX LogP: 4.99	CX LogD: 4.63
Aromatic Rings: 5	Heavy Atoms: 67	QED Weighted: 0.05	Np Likeness Score: 0.62

References

1. Ren Y, Himmeldirk K, Chen X.. (2006) Synthesis and structure-activity relationship study of antidiabetic penta-O-galloyl-D-glucopyranose and its analogues., 49 (9): [PMID:16640344] [10.1021/jm060087k]
2. (2015) Plasminogen activator inhibitor-1 inhibitors and methods of use thereof to modulate lipid metabolism,
3. G-Doyagüez E, Carrero P, Madrona A, Rodriguez-Salamanca P, Martínez-Gualda B, Camarasa MJ, Jimeno ML, Bennallack PR, Finnell JG, Tsang TM, Christensen KA, San-Félix A, Rogers MS.. (2019) Galloyl Carbohydrates with Antiangiogenic Activity Mediated by Capillary Morphogenesis Gene 2 (CMG2) Protein Binding., 62 (8): [PMID:30964669] [10.1021/acs.jmedchem.8b01988]

Source

Source(2):