(3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl) acetate

Details

• Internal ID: 1ff79daa-ce50-4dbf-9c64-221bf6668727
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl) acetate
• InChI: InChI=1S/C17H22O5/c1-8-12(20-9(2)18)14-13(21-14)10-6-11(19)17(7-16(8,10)5)15(3,4)22-17/h6,8,12-14H,7H2,1-5H3
• InChI Key: NQRGNSMJSDQOED-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 68.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 5
• 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	+	0.9915	99.15%
Caco-2	+	0.6476	64.76%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6438	64.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9002	90.02%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7052	70.52%
P-glycoprotein inhibitior	-	0.7284	72.84%
P-glycoprotein substrate	-	0.8525	85.25%
CYP3A4 substrate	+	0.6082	60.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8955	89.55%
CYP3A4 inhibition	-	0.6777	67.77%
CYP2C9 inhibition	-	0.8444	84.44%
CYP2C19 inhibition	-	0.8188	81.88%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.8028	80.28%
CYP2C8 inhibition	-	0.8733	87.33%
CYP inhibitory promiscuity	-	0.8419	84.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8643	86.43%
Carcinogenicity (trinary)	Non-required	0.4706	47.06%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8837	88.37%
Skin irritation	-	0.6381	63.81%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5461	54.61%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.6041	60.41%
skin sensitisation	-	0.6200	62.00%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7293	72.93%
Acute Oral Toxicity (c)	III	0.5806	58.06%
Estrogen receptor binding	+	0.6906	69.06%
Androgen receptor binding	+	0.6213	62.13%
Thyroid receptor binding	+	0.6823	68.23%
Glucocorticoid receptor binding	-	0.5159	51.59%
Aromatase binding	-	0.6168	61.68%
PPAR gamma	-	0.5416	54.16%
Honey bee toxicity	-	0.8777	87.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.9867	98.67%

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	98.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.79%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.49%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.80%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.64%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.07%	82.69%
CHEMBL1951	P21397	Monoamine oxidase A	82.66%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.66%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.40%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.30%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78178666
• LOTUS: LTS0034154
• wikiData: Q104179918