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

Details

• Internal ID: 3ad1eacb-ec89-4152-9433-7842f47f7bdd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3aR,5E,10Z,11aS)-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-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/h7,9,13-14H,3-6,8H2,1-2H3/b10-7+,11-9-/t13-,14+/m1/s1
• InChI Key: YASQWKKSUDWLGB-JUQZZSIQSA-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: 3.00
• Atomic LogP (AlogP): 3.55
• 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	+	0.9971	99.71%
Caco-2	+	0.9344	93.44%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.3546	35.46%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.8997	89.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9165	91.65%
P-glycoprotein inhibitior	-	0.8695	86.95%
P-glycoprotein substrate	-	0.9488	94.88%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8397	83.97%
CYP3A4 inhibition	-	0.7540	75.40%
CYP2C9 inhibition	-	0.9335	93.35%
CYP2C19 inhibition	-	0.6049	60.49%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	+	0.8669	86.69%
CYP2C8 inhibition	-	0.8394	83.94%
CYP inhibitory promiscuity	-	0.8131	81.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5656	56.56%
Eye corrosion	-	0.8673	86.73%
Eye irritation	-	0.5355	53.55%
Skin irritation	+	0.5216	52.16%
Skin corrosion	-	0.9537	95.37%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5222	52.22%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.6160	61.60%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5140	51.40%
Acute Oral Toxicity (c)	III	0.6039	60.39%
Estrogen receptor binding	-	0.7125	71.25%
Androgen receptor binding	-	0.6544	65.44%
Thyroid receptor binding	-	0.7527	75.27%
Glucocorticoid receptor binding	-	0.5672	56.72%
Aromatase binding	-	0.6687	66.87%
PPAR gamma	-	0.5860	58.60%
Honey bee toxicity	-	0.8540	85.40%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9932	99.32%

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	93.80%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.56%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.40%	91.76%
CHEMBL3401	O75469	Pregnane X receptor	83.71%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.59%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.20%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.54%	93.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.37%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%

Plants that contains it

• Frullania convoluta

Cross-Links

• PubChem: 163106678
• LOTUS: LTS0167016
• wikiData: Q105345564