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(E,4S,5S)-Dihydro-4-hydroxy-5-methyl-3-undecylidenefuran-2(3H)-one

ID: ALA4211228

Chembl Id: CHEMBL4211228

PubChem CID: 101719570

Max Phase: Preclinical

Molecular Formula: C16H28O3

Molecular Weight: 268.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O

Standard InChI: InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-11-12-14-15(17)13(2)19-16(14)18/h12-13,15,17H,3-11H2,1-2H3/b14-12+/t13-,15+/m0/s1

Standard InChI Key: QVFNZHKMFGHWTF-IJUARFSTSA-N

Parent:

ALA4211228
(3E,4S,5S)-4-hydroxy-5-methyl-3-undecylideneoxolan-2-one

KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)

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

HaCaT (4069 Activities)

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

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

PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 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: 268.40	Molecular Weight (Monoisotopic): 268.2038	AlogP: 3.75	#Rotatable Bonds: 9
Polar Surface Area: 46.53	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.31	CX Basic pKa:	CX LogP: 4.72	CX LogD: 4.72
Aromatic Rings: 0	Heavy Atoms: 19	QED Weighted: 0.39	Np Likeness Score: 1.83

1. Lee J, Mailar K, Yoo OK, Choi WJ, Keum YS.. (2018) Marliolide inhibits skin carcinogenesis by activating NRF2/ARE to induce heme oxygenase-1., 150 [PMID:29525432] [10.1016/j.ejmech.2018.02.068]
2. Ahn S, Basavana Gowda MK, Lee M, Masagalli JN, Mailar K, Choi WJ, Noh M.. (2020) Novel linked butanolide dimer compounds increase adiponectin production during adipogenesis in human mesenchymal stem cells through peroxisome proliferator-activated receptor γ modulation., 187 [PMID:31865018] [10.1016/j.ejmech.2019.111969]

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