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Compounds
ALA207963

(S)-3-(2-((4aR,6aS,7R,10aS,10bR)-6a,10b-dimethyl-8-methylene-3-(2,4,5-trimethoxyphenyl)-decahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl)ethylidene)-4-hydroxy-dihydrofuran-2(3H)-one

ID: ALA207963

Chembl Id: CHEMBL207963

PubChem CID: 44411426

Max Phase: Preclinical

Molecular Formula: C30H40O8

Molecular Weight: 528.64

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C1CC[C@@H]2[C@]3(C)COC(c4cc(OC)c(OC)cc4OC)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O

Standard InChI: InChI=1S/C30H40O8/c1-17-7-10-25-29(2,20(17)9-8-18-21(31)15-36-27(18)32)12-11-26-30(25,3)16-37-28(38-26)19-13-23(34-5)24(35-6)14-22(19)33-4/h8,13-14,20-21,25-26,28,31H,1,7,9-12,15-16H2,2-6H3/b18-8+/t20-,21-,25+,26-,28?,29+,30+/m1/s1

Standard InChI Key: XNMZWTGSGGQIKM-QKINZDJFSA-N

Alternative Forms

Parent:

ALA207963
(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-6a,10b-dimethyl-8-methylidene-3-(2,4,5-trimethoxyphenyl)-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-4-hydroxyoxolan-2-one

Associated Targets(Human)

MGAM Tclin Maltase-glucoamylase (654 Activities)

Discover Target: MGAM

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

GBA3 Tbio Beta-glucosidase cytosolic (63 Activities)

Discover Target: GBA3

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

Molecule Features

Natural Product: No	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: 528.64	Molecular Weight (Monoisotopic): 528.2723	AlogP: 4.75	#Rotatable Bonds: 6
Polar Surface Area: 92.68	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.52	CX Basic pKa: ┄	CX LogP: 4.35	CX LogD: 4.35
Aromatic Rings: 1	Heavy Atoms: 38	QED Weighted: 0.32	Np Likeness Score: 2.37

References

1. Dai GF, Xu HW, Wang JF, Liu FW, Liu HM.. (2006) Studies on the novel alpha-glucosidase inhibitory activity and structure-activity relationships for andrographolide analogues., 16 (10): [PMID:16504503] [10.1016/j.bmcl.2006.02.011]

Source

Source(1):

Scientific Literature