1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one

Details

• Internal ID: 24504463-8f8d-43ad-a64f-b863fecc3bad
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: 1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
• SMILES (Canonical): CC1CCC2(C1(CC3(C2C)C4C(O4)OC3=O)C)C
• SMILES (Isomeric): CC1CCC2(C1(CC3(C2C)C4C(O4)OC3=O)C)C
• InChI: InChI=1S/C15H22O3/c1-8-5-6-13(3)9(2)15(7-14(8,13)4)10-11(17-10)18-12(15)16/h8-11H,5-7H2,1-4H3
• InChI Key: HAOKVWMBCLCRQJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.6586	65.86%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6037	60.37%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9768	97.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9461	94.61%
P-glycoprotein inhibitior	-	0.8255	82.55%
P-glycoprotein substrate	-	0.8981	89.81%
CYP3A4 substrate	+	0.5798	57.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8192	81.92%
CYP3A4 inhibition	-	0.8982	89.82%
CYP2C9 inhibition	-	0.8780	87.80%
CYP2C19 inhibition	-	0.8139	81.39%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	+	0.6179	61.79%
CYP2C8 inhibition	-	0.9097	90.97%
CYP inhibitory promiscuity	-	0.9614	96.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6401	64.01%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.8152	81.52%
Skin irritation	-	0.5545	55.45%
Skin corrosion	-	0.8058	80.58%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7051	70.51%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.7349	73.49%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7481	74.81%
Acute Oral Toxicity (c)	III	0.4654	46.54%
Estrogen receptor binding	+	0.6919	69.19%
Androgen receptor binding	+	0.6154	61.54%
Thyroid receptor binding	-	0.6180	61.80%
Glucocorticoid receptor binding	-	0.7402	74.02%
Aromatase binding	-	0.5606	56.06%
PPAR gamma	-	0.5278	52.78%
Honey bee toxicity	-	0.9090	90.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9311	93.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.09%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.08%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.03%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.30%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.42%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.26%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.26%	89.34%

Plants that contains it

• Barbilophozia barbata
• Ptychanthus striatus

Cross-Links

• PubChem: 73824970
• LOTUS: LTS0135096
• wikiData: Q105024959