(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

Details

• Internal ID: 07aa4285-0c64-4025-bfe8-2171911dd33a
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
• InChI: InChI=1S/C20H28O2/c1-13-6-5-7-14(2)12-17-18-16(19(21)22-17)11-10-15(9-8-13)20(18,3)4/h7,15,17H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,17-/m1/s1
• InChI Key: PPAPBWPTYLVCDV-YOMXJOFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 5.11
• 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	+	0.9967	99.67%
Caco-2	+	0.8239	82.39%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4994	49.94%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9216	92.16%
OATP1B3 inhibitior	+	0.8729	87.29%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.4583	45.83%
P-glycoprotein inhibitior	-	0.6456	64.56%
P-glycoprotein substrate	-	0.8488	84.88%
CYP3A4 substrate	+	0.5813	58.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8783	87.83%
CYP3A4 inhibition	-	0.7889	78.89%
CYP2C9 inhibition	-	0.8525	85.25%
CYP2C19 inhibition	+	0.6958	69.58%
CYP2D6 inhibition	-	0.9321	93.21%
CYP1A2 inhibition	+	0.5309	53.09%
CYP2C8 inhibition	-	0.6870	68.70%
CYP inhibitory promiscuity	-	0.8888	88.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5432	54.32%
Eye corrosion	-	0.9592	95.92%
Eye irritation	-	0.8106	81.06%
Skin irritation	+	0.5095	50.95%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8026	80.26%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.6434	64.34%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7838	78.38%
Acute Oral Toxicity (c)	III	0.8088	80.88%
Estrogen receptor binding	-	0.5420	54.20%
Androgen receptor binding	-	0.6051	60.51%
Thyroid receptor binding	-	0.5617	56.17%
Glucocorticoid receptor binding	+	0.8031	80.31%
Aromatase binding	+	0.5672	56.72%
PPAR gamma	+	0.6930	69.30%
Honey bee toxicity	-	0.8163	81.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9891	98.91%

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	94.57%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.17%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.07%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.04%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	84.43%	89.63%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.80%	97.14%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	82.31%	88.84%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.26%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.56%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162980006
• LOTUS: LTS0141960
• wikiData: Q105212789