(3aS,5R)-3a-methoxy-1,5,8-trimethyl-4,5,7,9-tetrahydroazuleno[6,5-b]furan-2-one

Details

• Internal ID: e21d9880-bad3-4a2f-873e-6afaa7e4367b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (3aS,5R)-3a-methoxy-1,5,8-trimethyl-4,5,7,9-tetrahydroazuleno[6,5-b]furan-2-one
• InChI: InChI=1S/C16H20O3/c1-9-5-6-12-10(2)8-16(18-4)14(7-13(9)12)11(3)15(17)19-16/h6,10H,5,7-8H2,1-4H3/t10-,16+/m1/s1
• InChI Key: IJEQRAOGPKEXEG-HWPZZCPQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.8793	87.93%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5263	52.63%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9609	96.09%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8727	87.27%
P-glycoprotein substrate	-	0.8131	81.31%
CYP3A4 substrate	+	0.5928	59.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8763	87.63%
CYP3A4 inhibition	-	0.7702	77.02%
CYP2C9 inhibition	-	0.8409	84.09%
CYP2C19 inhibition	-	0.7597	75.97%
CYP2D6 inhibition	-	0.9625	96.25%
CYP1A2 inhibition	+	0.5082	50.82%
CYP2C8 inhibition	-	0.8090	80.90%
CYP inhibitory promiscuity	-	0.8605	86.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5434	54.34%
Eye corrosion	-	0.9543	95.43%
Eye irritation	+	0.6041	60.41%
Skin irritation	-	0.6253	62.53%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	-	0.5137	51.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6305	63.05%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5786	57.86%
skin sensitisation	-	0.7021	70.21%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6645	66.45%
Acute Oral Toxicity (c)	II	0.4331	43.31%
Estrogen receptor binding	-	0.6332	63.32%
Androgen receptor binding	-	0.5256	52.56%
Thyroid receptor binding	-	0.5147	51.47%
Glucocorticoid receptor binding	-	0.5203	52.03%
Aromatase binding	-	0.8095	80.95%
PPAR gamma	+	0.5448	54.48%
Honey bee toxicity	-	0.7684	76.84%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	95.13%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.18%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.75%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.08%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.86%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.84%	86.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.29%	82.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.70%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10825242
• LOTUS: LTS0172394
• wikiData: Q105113912