9-[2-(Furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one

Details

• Internal ID: 005e33da-c055-42fd-b8a9-bde03f7d269c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
• InChI: InChI=1S/C20H26O4/c1-12-9-17-20(3)14(18(22)24-17)5-4-6-16(20)19(12,2)10-15(21)13-7-8-23-11-13/h5,7-8,11-12,15-17,21H,4,6,9-10H2,1-3H3
• InChI Key: VOCXNWJZRCVBFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.6890	68.90%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6440	64.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8189	81.89%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7137	71.37%
P-glycoprotein substrate	-	0.5592	55.92%
CYP3A4 substrate	+	0.6277	62.77%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	+	0.6565	65.65%
CYP2C9 inhibition	-	0.8920	89.20%
CYP2C19 inhibition	-	0.9080	90.80%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.6885	68.85%
CYP2C8 inhibition	-	0.6303	63.03%
CYP inhibitory promiscuity	-	0.8791	87.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4010	40.10%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.9810	98.10%
Skin irritation	+	0.6192	61.92%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7937	79.37%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.8128	81.28%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6850	68.50%
Acute Oral Toxicity (c)	I	0.3595	35.95%
Estrogen receptor binding	+	0.9163	91.63%
Androgen receptor binding	-	0.4884	48.84%
Thyroid receptor binding	+	0.5981	59.81%
Glucocorticoid receptor binding	+	0.7744	77.44%
Aromatase binding	+	0.7201	72.01%
PPAR gamma	+	0.5503	55.03%
Honey bee toxicity	-	0.8442	84.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.53%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.50%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.80%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.26%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.45%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.67%	97.14%

Plants that contains it

• Scapania nemorea

Cross-Links

• PubChem: 162996731
• LOTUS: LTS0160021
• wikiData: Q105290116