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Compounds
ALA2238099

(2S,3R,4S,5R,6R)-2-((1S,4aS,6S,7R,7aS)-6-acetoxy-4-(methoxycarbonyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yloxy)-6-((3-methylbut-2-enoyloxy)methyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

ID: ALA2238099

Chembl Id: CHEMBL2238099

PubChem CID: 23641600

Max Phase: Preclinical

Molecular Formula: C30H40O15

Molecular Weight: 640.64

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C=C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H]12

Standard InChI: InChI=1S/C30H40O15/c1-13(2)9-23(35)38-12-22-25(41-16(5)32)26(42-17(6)33)27(43-18(7)34)30(44-22)45-29-24-14(3)21(40-15(4)31)10-19(24)20(11-39-29)28(36)37-8/h9,11,14,19,21-22,24-27,29-30H,10,12H2,1-8H3/t14-,19+,21-,22+,24+,25+,26-,27+,29-,30-/m0/s1

Standard InChI Key: RZEWSBLDAYTLLG-OJCMBWMHSA-N

Alternative Forms

Parent:

ALA2238099
methyl (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbut-2-enoyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Associated Targets(Human)

Caco-2 (12174 Activities)

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

MCF7 (126967 Activities)

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

WRL68 (207 Activities)

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

COLO 320 (353 Activities)

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

PA-1 (704 Activities)

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

Associated Targets(non-human)

Bacopa monnieri (49 Activities)

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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: 640.64	Molecular Weight (Monoisotopic): 640.2367	AlogP: 1.65	#Rotatable Bonds: 10
Polar Surface Area: 185.49	Molecular Species: NEUTRAL	HBA: 15	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 1.99	CX LogD: 1.99
Aromatic Rings: ┄	Heavy Atoms: 45	QED Weighted: 0.19	Np Likeness Score: 1.90

References

1. Khan M, Garg A, Srivastava SK, Darokar MP. (2012) A cytotoxic agent from Strychnos nux-vomica and biological evaluation of its modified analogues, 21 (10): [10.1007/s00044-011-9832-9]

Source

Source(1):

Scientific Literature