(7S,8R,9S,10R)-9-[2-(furan-3-yl)ethyl]-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-7-ol

Details

• Internal ID: c85a7ce7-2551-4a11-a4a6-df55d1bed95a
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (7S,8R,9S,10R)-9-[2-(furan-3-yl)ethyl]-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-7-ol
• InChI: InChI=1S/C19H24O3/c1-12-9-16-17-14(11-22-16)3-4-15(20)18(17)19(12,2)7-5-13-6-8-21-10-13/h6,8,10-12,15,18,20H,3-5,7,9H2,1-2H3/t12-,15+,18+,19+/m1/s1
• InChI Key: JEUMEIXMPGRZHR-CPIREHHASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₃
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 3
• 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	+	0.9960	99.60%
Caco-2	+	0.7235	72.35%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7123	71.23%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.7813	78.13%
OATP1B3 inhibitior	+	0.9178	91.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7624	76.24%
P-glycoprotein inhibitior	-	0.7294	72.94%
P-glycoprotein substrate	+	0.5426	54.26%
CYP3A4 substrate	+	0.6525	65.25%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	+	0.3945	39.45%
CYP3A4 inhibition	-	0.6700	67.00%
CYP2C9 inhibition	-	0.8387	83.87%
CYP2C19 inhibition	-	0.7562	75.62%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	-	0.7997	79.97%
CYP2C8 inhibition	+	0.5275	52.75%
CYP inhibitory promiscuity	-	0.7747	77.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4932	49.32%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.9799	97.99%
Skin irritation	-	0.6765	67.65%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8294	82.94%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5324	53.24%
skin sensitisation	-	0.8414	84.14%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.9338	93.38%
Acute Oral Toxicity (c)	III	0.5256	52.56%
Estrogen receptor binding	+	0.7738	77.38%
Androgen receptor binding	+	0.7484	74.84%
Thyroid receptor binding	-	0.5548	55.48%
Glucocorticoid receptor binding	+	0.6510	65.10%
Aromatase binding	+	0.5604	56.04%
PPAR gamma	+	0.5489	54.89%
Honey bee toxicity	-	0.8357	83.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5768	57.68%
Fish aquatic toxicity	+	0.9866	98.66%

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	98.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.89%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.84%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.63%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.40%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.10%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	84.97%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.45%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.16%	89.05%
CHEMBL221	P23219	Cyclooxygenase-1	80.65%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.40%	95.56%

Plants that contains it

• Teucrium fruticans

Cross-Links

• PubChem: 163070675
• LOTUS: LTS0216695
• wikiData: Q105126408