(3aS,6S,7Z,9Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,11,11a-hexahydrocyclodeca[b]furan-2-one

Details

• Internal ID: e1b0b11b-f64e-494a-bc2f-b08f9bbe3b19
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3aS,6S,7Z,9Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,6,11,11a-hexahydrocyclodeca[b]furan-2-one
• InChI: InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h4-6,10,13-14H,3,7-9H2,1-2H3/b5-4-,11-6-/t10-,13+,14-/m1/s1
• InChI Key: MMTZAJNKISZWFG-HZCCUGSASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8803	88.03%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.3709	37.09%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8634	86.34%
OATP1B3 inhibitior	+	0.9088	90.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8638	86.38%
P-glycoprotein inhibitior	-	0.8997	89.97%
P-glycoprotein substrate	-	0.8804	88.04%
CYP3A4 substrate	+	0.5110	51.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8412	84.12%
CYP3A4 inhibition	-	0.7610	76.10%
CYP2C9 inhibition	-	0.9582	95.82%
CYP2C19 inhibition	-	0.6614	66.14%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	+	0.7502	75.02%
CYP2C8 inhibition	-	0.6668	66.68%
CYP inhibitory promiscuity	-	0.8810	88.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5910	59.10%
Eye corrosion	-	0.8515	85.15%
Eye irritation	-	0.5567	55.67%
Skin irritation	-	0.5719	57.19%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4817	48.17%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	+	0.6355	63.55%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.7587	75.87%
Acute Oral Toxicity (c)	III	0.6651	66.51%
Estrogen receptor binding	-	0.8402	84.02%
Androgen receptor binding	-	0.6623	66.23%
Thyroid receptor binding	-	0.6339	63.39%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7351	73.51%
PPAR gamma	-	0.7781	77.81%
Honey bee toxicity	-	0.7991	79.91%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9830	98.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.78%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.46%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.80%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.36%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.02%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.35%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.75%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.53%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	83.81%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.74%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.04%	91.11%

Plants that contains it

• Cosmos pringlei

Cross-Links

• PubChem: 163051298
• LOTUS: LTS0061804
• wikiData: Q105168073