3a-Methoxy-1,5,8-trimethyl-4,5,5a,6,7,9-hexahydroazuleno[6,5-b]furan-2-one

Details

• Internal ID: 4d41bd65-b90a-4fb1-9cec-69f1356545b2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 3a-methoxy-1,5,8-trimethyl-4,5,5a,6,7,9-hexahydroazuleno[6,5-b]furan-2-one
• SMILES (Canonical): CC1CC2(C(=C(C(=O)O2)C)CC3=C(CCC13)C)OC
• SMILES (Isomeric): CC1CC2(C(=C(C(=O)O2)C)CC3=C(CCC13)C)OC
• InChI: InChI=1S/C16H22O3/c1-9-5-6-12-10(2)8-16(18-4)14(7-13(9)12)11(3)15(17)19-16/h10,12H,5-8H2,1-4H3
• InChI Key: DOGMBUWZIAOAGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.36
• 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	+	0.9916	99.16%
Caco-2	+	0.9599	95.99%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5513	55.13%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9695	96.95%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.5698	56.98%
P-glycoprotein inhibitior	-	0.7983	79.83%
P-glycoprotein substrate	-	0.8554	85.54%
CYP3A4 substrate	+	0.6382	63.82%
CYP2C9 substrate	-	0.6085	60.85%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.7786	77.86%
CYP2C9 inhibition	-	0.8141	81.41%
CYP2C19 inhibition	-	0.7142	71.42%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	+	0.6850	68.50%
CYP2C8 inhibition	-	0.7323	73.23%
CYP inhibitory promiscuity	-	0.8877	88.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5794	57.94%
Eye corrosion	-	0.9589	95.89%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5856	58.56%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4411	44.11%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7569	75.69%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5422	54.22%
Acute Oral Toxicity (c)	II	0.3881	38.81%
Estrogen receptor binding	-	0.6775	67.75%
Androgen receptor binding	+	0.6127	61.27%
Thyroid receptor binding	+	0.5596	55.96%
Glucocorticoid receptor binding	+	0.5791	57.91%
Aromatase binding	-	0.7128	71.28%
PPAR gamma	+	0.5251	52.51%
Honey bee toxicity	-	0.8158	81.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9679	96.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	95.84%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.13%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.34%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.34%	97.09%
CHEMBL1871	P10275	Androgen Receptor	88.71%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.93%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.67%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.71%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.64%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85248275
• LOTUS: LTS0067796
• wikiData: Q104985973