(3aS,5E,9E,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carbaldehyde

Details

• Internal ID: f6d96e23-f322-4dfd-8dd9-ac6d0cb55645
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3aS,5E,9E,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carbaldehyde
• InChI: InChI=1S/C15H18O3/c1-10-4-3-5-12(9-16)8-14-13(7-6-10)11(2)15(17)18-14/h5-6,9,13-14H,2-4,7-8H2,1H3/b10-6+,12-5+/t13-,14+/m0/s1
• InChI Key: OXOKNXVZMNZEGP-UYGWTJAASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7699	76.99%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5843	58.43%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8976	89.76%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8918	89.18%
P-glycoprotein inhibitior	-	0.8960	89.60%
P-glycoprotein substrate	-	0.9126	91.26%
CYP3A4 substrate	+	0.5229	52.29%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.9040	90.40%
CYP2C9 inhibition	-	0.9304	93.04%
CYP2C19 inhibition	-	0.7429	74.29%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	+	0.7274	72.74%
CYP2C8 inhibition	-	0.6826	68.26%
CYP inhibitory promiscuity	-	0.9262	92.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6080	60.80%
Eye corrosion	-	0.8311	83.11%
Eye irritation	-	0.6411	64.11%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9026	90.26%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4750	47.50%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.5467	54.67%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8453	84.53%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	-	0.8086	80.86%
Androgen receptor binding	-	0.5558	55.58%
Thyroid receptor binding	-	0.7164	71.64%
Glucocorticoid receptor binding	+	0.5935	59.35%
Aromatase binding	-	0.7756	77.56%
PPAR gamma	-	0.5860	58.60%
Honey bee toxicity	-	0.8196	81.96%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.72%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.48%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.35%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.04%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	83.49%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.58%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.45%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%

Plants that contains it

• Iva frutescens

Cross-Links

• PubChem: 162967799
• LOTUS: LTS0273670
• wikiData: Q105202827