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(R)-2-(3,4-Dihydroxy-phenyl)-chroman-3,5,7-triol

ID: ALA80941

Chembl Id: CHEMBL80941

PubChem CID: 12309509

Max Phase: Preclinical

Molecular Formula: C15H14O6

Molecular Weight: 290.27

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(O)C2

Standard InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13?,15-/m1/s1

Standard InChI Key: PFTAWBLQPZVEMU-AWKYBWMHSA-N

Parent:

ALA80941
(2R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

PRKD3 Tchem Protein kinase C (PKC) (1010 Activities)

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

PRKD3 Tchem Protein kinase C, PKC; classical/novel (71 Activities)

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

PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)

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: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

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

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

Molecular Weight: 290.27	Molecular Weight (Monoisotopic): 290.0790	AlogP: 1.55	#Rotatable Bonds: 1
Polar Surface Area: 110.38	Molecular Species: NEUTRAL	HBA: 6	HBD: 5
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.00	CX Basic pKa: ┄	CX LogP: 1.80	CX LogD: 1.78
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.51	Np Likeness Score: 2.30

1. Kashiwada Y, Nonaka G, Nishioka I, Ballas LM, Jiang JB, Janzen WP, Lee K. (1992) Tannins as selective inhibitors of protein kinase C, 2 (3): [10.1016/S0960-894X(01)81072-6]
2. Rathod B, Chak S, Patel S, Shard A.. (2021) Tumor pyruvate kinase M2 modulators: a comprehensive account of activators and inhibitors as anticancer agents., 12 (7.0): [PMID:34355179] [10.1039/D1MD00045D]

Source(1):