(1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one

Details

• Internal ID: 493bd7ea-9ab0-4031-9daf-c7ed9ef309a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
• InChI: InChI=1S/C15H20O2/c1-8(2)10-4-5-11-14-12(10)6-9(3)7-13(14)17-15(11)16/h5,7-8,10,12-14H,4,6H2,1-3H3/t10-,12+,13+,14-/m1/s1
• InChI Key: YTTBRPHKLFGIOX-VZZFWQQMSA-N
• Popularity: 3 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): 3.10
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.8804	88.04%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4433	44.33%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8887	88.87%
P-glycoprotein inhibitior	-	0.9290	92.90%
P-glycoprotein substrate	-	0.8162	81.62%
CYP3A4 substrate	-	0.5145	51.45%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8797	87.97%
CYP3A4 inhibition	-	0.8233	82.33%
CYP2C9 inhibition	-	0.7985	79.85%
CYP2C19 inhibition	-	0.5200	52.00%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	+	0.5273	52.73%
CYP2C8 inhibition	-	0.9399	93.99%
CYP inhibitory promiscuity	+	0.5062	50.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4339	43.39%
Eye corrosion	-	0.9406	94.06%
Eye irritation	-	0.7138	71.38%
Skin irritation	-	0.6042	60.42%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5581	55.81%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.6083	60.83%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5968	59.68%
Acute Oral Toxicity (c)	III	0.7309	73.09%
Estrogen receptor binding	-	0.8754	87.54%
Androgen receptor binding	-	0.4940	49.40%
Thyroid receptor binding	-	0.7834	78.34%
Glucocorticoid receptor binding	-	0.6972	69.72%
Aromatase binding	-	0.8914	89.14%
PPAR gamma	-	0.8363	83.63%
Honey bee toxicity	-	0.7931	79.31%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	92.85%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.90%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.48%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.43%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.92%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.91%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.66%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.68%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.14%	94.80%

Plants that contains it

• Lepidozia fauriana

Cross-Links

• PubChem: 10376656
• LOTUS: LTS0241653
• wikiData: Q105361964