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(+/-)-(3aR,9bS)-3a-Iodo-7-methoxy-4,4-dimethyl-3a,9b-dihydro-3H,4H-furo[3,2-c]chromen-2-one

ID: ALA2252758

Chembl Id: CHEMBL2252758

PubChem CID: 11485611

Max Phase: Preclinical

Molecular Formula: C14H15IO4

Molecular Weight: 374.17

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2c(c1)OC(C)(C)[C@@]1(I)CC(=O)O[C@@H]21

Standard InChI: InChI=1S/C14H15IO4/c1-13(2)14(15)7-11(16)18-12(14)9-5-4-8(17-3)6-10(9)19-13/h4-6,12H,7H2,1-3H3/t12-,14+/m0/s1

Standard InChI Key: XILDCCHKEPUDLM-GXTWGEPZSA-N

Parent:

ALA2252758
(3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one

Aphididae (16 Activities)

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

Leptinotarsa decemlineata (1161 Activities)

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

Sitophilus granarius (35 Activities)

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

Trogoderma granarium (29 Activities)

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

Tribolium confusum (93 Activities)

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

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

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: 374.17	Molecular Weight (Monoisotopic): 374.0015	AlogP: 3.03	#Rotatable Bonds: 1
Polar Surface Area: 44.76	Molecular Species: NEUTRAL	HBA: 4	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 2.91	CX LogD: 2.91
Aromatic Rings: 1	Heavy Atoms: 19	QED Weighted: 0.43	Np Likeness Score: 1.28

1. Szczepanik M, Obara R, Szumny A, Gabryś B, Halarewicz-Pacan A, Nawrot J, Wawrzeńczyk C.. (2005) Synthesis and insect antifeedant activity of precocene derivatives with lactone moiety., 53 (15): [PMID:16028972] [10.1021/jf058034j]

Source(1):