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Compounds
ALA449188

10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-bis(hydroxymethyl)[7,10'-bianthracene]-9,10,9'-trione A

ID: ALA449188

Chembl Id: CHEMBL449188

Cas Number: 132210-48-1

PubChem CID: 44559457

Max Phase: Preclinical

Molecular Formula: C36H30O14

Molecular Weight: 686.62

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c2O

Standard InChI: InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1

Standard InChI Key: KDDWZKWJBCZABZ-GKOXRSCESA-N

Alternative Forms

Parent:

ALA449188
2-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)anthracene-9,10-dione
Alternative Forms:

ALA449188
2-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)anthracene-9,10-dione;hydrochloride

Associated Targets(non-human)

Aldh1a7 Aldehyde dehydrogenase, cytosolic 1 (5 Activities)

Discover Target: Aldh1a7

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

Aldh2 Aldehyde dehydrogenase (18 Activities)

Discover Target: Aldh2

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: 686.62	Molecular Weight (Monoisotopic): 686.1636	AlogP: -0.01	#Rotatable Bonds: 5
Polar Surface Area: 262.74	Molecular Species: NEUTRAL	HBA: 14	HBD: 10
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.54	CX Basic pKa: ┄	CX LogP: 2.80	CX LogD: 2.52
Aromatic Rings: 4	Heavy Atoms: 50	QED Weighted: 0.12	Np Likeness Score: 1.61

References

1. Shin KH, Woo WS, Lim SS, Shim CS, Chung HS, Kennelly EJ, Kinghorn AD. (1997) Elgonica-Dimers A and B, Two Potent Alcohol Metabolism Inhibitory Constituents of Aloe arborescens , 60 (11): [10.1021/np9703104]

Source

Source(1):

Scientific Literature