(1R,3R,7R,9R,10S,12R)-9-methyl-4,13-dimethylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one

Details

• Internal ID: e4cbbb99-1560-47b0-a03a-9c9c2748ebba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (1R,3R,7R,9R,10S,12R)-9-methyl-4,13-dimethylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
• InChI: InChI=1S/C15H18O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h9-13H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13+,15-/m0/s1
• InChI Key: PAPZBNZNGBHNQX-RUMBQMOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.71
• 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	+	0.6937	69.37%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4223	42.23%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9657	96.57%
P-glycoprotein inhibitior	-	0.8849	88.49%
P-glycoprotein substrate	-	0.8896	88.96%
CYP3A4 substrate	+	0.5864	58.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8497	84.97%
CYP3A4 inhibition	-	0.6656	66.56%
CYP2C9 inhibition	-	0.9139	91.39%
CYP2C19 inhibition	+	0.7428	74.28%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	+	0.6543	65.43%
CYP2C8 inhibition	-	0.8884	88.84%
CYP inhibitory promiscuity	-	0.6667	66.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4663	46.63%
Eye corrosion	-	0.9651	96.51%
Eye irritation	-	0.4796	47.96%
Skin irritation	-	0.5724	57.24%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.6482	64.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.3821	38.21%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.8836	88.36%
skin sensitisation	+	0.6355	63.55%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7237	72.37%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	+	0.7755	77.55%
Androgen receptor binding	+	0.6740	67.40%
Thyroid receptor binding	-	0.6053	60.53%
Glucocorticoid receptor binding	+	0.6705	67.05%
Aromatase binding	-	0.5566	55.66%
PPAR gamma	-	0.5119	51.19%
Honey bee toxicity	-	0.6793	67.93%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.18%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.24%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.43%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.66%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.01%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.59%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	83.10%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	81.12%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.54%	96.09%

Plants that contains it

• Stevia achalensis

Cross-Links

• PubChem: 162930282
• LOTUS: LTS0018011
• wikiData: Q105204671