(1R,3R,9R,10S,13S)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one

Details

• Internal ID: 11bf4191-61b5-4a0d-939c-aea29a62d3ca
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,3R,9R,10S,13S)-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
• InChI: InChI=1S/C15H20O3/c1-8-4-5-12-15(18-12)7-11-10(6-14(8,15)3)9(2)13(16)17-11/h8,11-12H,4-7H2,1-3H3/t8-,11+,12-,14+,15-/m0/s1
• InChI Key: STNOVCSCDYMEBT-JCEYZCGSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 3
• 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	+	0.9963	99.63%
Caco-2	+	0.8918	89.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6262	62.62%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9161	91.61%
OATP1B3 inhibitior	+	0.9833	98.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.8471	84.71%
P-glycoprotein inhibitior	-	0.8542	85.42%
P-glycoprotein substrate	-	0.8870	88.70%
CYP3A4 substrate	+	0.6308	63.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8743	87.43%
CYP3A4 inhibition	-	0.8413	84.13%
CYP2C9 inhibition	-	0.8508	85.08%
CYP2C19 inhibition	-	0.7856	78.56%
CYP2D6 inhibition	-	0.9482	94.82%
CYP1A2 inhibition	+	0.6655	66.55%
CYP2C8 inhibition	-	0.8693	86.93%
CYP inhibitory promiscuity	-	0.8641	86.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4756	47.56%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8714	87.14%
Skin irritation	-	0.5187	51.87%
Skin corrosion	-	0.8984	89.84%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5402	54.02%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6883	68.83%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7269	72.69%
Acute Oral Toxicity (c)	III	0.4990	49.90%
Estrogen receptor binding	-	0.4840	48.40%
Androgen receptor binding	+	0.5866	58.66%
Thyroid receptor binding	-	0.4884	48.84%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6103	61.03%
PPAR gamma	+	0.6331	63.31%
Honey bee toxicity	-	0.8643	86.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9928	99.28%

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	92.28%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.69%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.74%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.33%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.31%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.39%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.65%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.49%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.16%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.12%	99.23%

Plants that contains it

• Senecio mairetianus

Cross-Links

• PubChem: 16091627
• LOTUS: LTS0274352
• wikiData: Q105260456