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Compounds
ALA2335721

(2S)-4',5,7-trihydroxyflavan-(4beta->8)-epiafzelechin

ID: ALA2335721

Chembl Id: CHEMBL2335721

PubChem CID: 71524300

Max Phase: Preclinical

Molecular Formula: C30H26O9

Molecular Weight: 530.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Oc1ccc([C@@H]2C[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)[C@H](O)C4)c3c(O)cc(O)cc3O2)cc1

Standard InChI: InChI=1S/C30H26O9/c31-16-5-1-14(2-6-16)25-12-20(27-22(35)9-18(33)10-26(27)38-25)28-23(36)13-21(34)19-11-24(37)29(39-30(19)28)15-3-7-17(32)8-4-15/h1-10,13,20,24-25,29,31-37H,11-12H2/t20-,24-,25+,29-/m1/s1

Standard InChI Key: FWNROEJRQURIKY-YLJDVJNMSA-N

Alternative Forms

Parent:

ALA2335721
(2R,3R)-8-[(2S,4R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

Associated Targets(Human)

MCF7 (126967 Activities)

Explore this target

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

Jurkat (10389 Activities)

Explore this target

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

VEGFA Tclin Vascular endothelial growth factor A (159 Activities)

Discover Target: VEGFA

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

PGF Tclin Placenta growth factor (56 Activities)

Discover Target: PGF

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: 530.53	Molecular Weight (Monoisotopic): 530.1577	AlogP: 4.61	#Rotatable Bonds: 3
Polar Surface Area: 160.07	Molecular Species: NEUTRAL	HBA: 9	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.88	CX Basic pKa: ┄	CX LogP: 4.72	CX LogD: 4.71
Aromatic Rings: 4	Heavy Atoms: 39	QED Weighted: 0.20	Np Likeness Score: 1.84

References

1. Pesca MS, Dal Piaz F, Sanogo R, Vassallo A, Bruzual de Abreu M, Rapisarda A, Germanò MP, Certo G, De Falco S, De Tommasi N, Braca A.. (2013) Bioassay-guided isolation of proanthocyanidins with antiangiogenic activities., 76 (1): [PMID:23268742] [10.1021/np300614u]

Source

Source(1):

Scientific Literature