6',7',8'-Trimethyl-5'-methylidenespiro[2,6-dioxabicyclo[3.1.0]hexane-4,4'-2-oxatricyclo[4.2.1.03,7]nonane]-3-one

Details

• Internal ID: 04f0a0c6-25ee-424c-b533-e57b90368513
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 6',7',8'-trimethyl-5'-methylidenespiro[2,6-dioxabicyclo[3.1.0]hexane-4,4'-2-oxatricyclo[4.2.1.03,7]nonane]-3-one
• SMILES (Canonical): CC1C2CC3(C1(C(O2)C4(C3=C)C5C(O5)OC4=O)C)C
• SMILES (Isomeric): CC1C2CC3(C1(C(O2)C4(C3=C)C5C(O5)OC4=O)C)C
• InChI: InChI=1S/C15H18O4/c1-6-8-5-13(3)7(2)15(11(17-8)14(6,13)4)9-10(18-9)19-12(15)16/h6,8-11H,2,5H2,1,3-4H3
• InChI Key: JNSDJGLTPXXHGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 4
• 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	+	0.9879	98.79%
Caco-2	+	0.5576	55.76%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4901	49.01%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9125	91.25%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9554	95.54%
P-glycoprotein inhibitior	-	0.7607	76.07%
P-glycoprotein substrate	-	0.7481	74.81%
CYP3A4 substrate	+	0.5883	58.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8290	82.90%
CYP3A4 inhibition	+	0.6270	62.70%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.8012	80.12%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	-	0.5919	59.19%
CYP2C8 inhibition	-	0.9013	90.13%
CYP inhibitory promiscuity	-	0.8225	82.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5193	51.93%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.7916	79.16%
Skin irritation	-	0.5668	56.68%
Skin corrosion	-	0.8714	87.14%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7663	76.63%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.6467	64.67%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.8834	88.34%
Acute Oral Toxicity (c)	III	0.3882	38.82%
Estrogen receptor binding	+	0.7838	78.38%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	+	0.5838	58.38%
Glucocorticoid receptor binding	-	0.5912	59.12%
Aromatase binding	-	0.5444	54.44%
PPAR gamma	+	0.6831	68.31%
Honey bee toxicity	-	0.8338	83.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9767	97.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.95%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.27%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.70%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.33%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.95%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.76%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.41%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.68%	94.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.25%	96.21%

Plants that contains it

• Frullanoides densifolia

Cross-Links

• PubChem: 162984058
• LOTUS: LTS0039059
• wikiData: Q105132079