(2S,4S,5R)-4,8-dimethyl-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]dec-7-ene

Details

• Internal ID: f60f37fb-4c10-49c0-9b91-18ec681a90ac
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (2S,4S,5R)-4,8-dimethyl-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]dec-7-ene
• SMILES (Canonical): CC1CC(OC12CCC(=CC2)C)C=C(C)C
• SMILES (Isomeric): C[C@H]1C[C@H](O[C@@]12CCC(=CC2)C)C=C(C)C
• InChI: InChI=1S/C15H24O/c1-11(2)9-14-10-13(4)15(16-14)7-5-12(3)6-8-15/h5,9,13-14H,6-8,10H2,1-4H3/t13-,14+,15-/m0/s1
• InChI Key: DEIBHEUILKXZOZ-ZNMIVQPWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 1
• 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	+	0.9938	99.38%
Caco-2	+	0.9472	94.72%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4451	44.51%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6941	69.41%
P-glycoprotein inhibitior	-	0.9663	96.63%
P-glycoprotein substrate	-	0.8301	83.01%
CYP3A4 substrate	+	0.5182	51.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7323	73.23%
CYP3A4 inhibition	-	0.8842	88.42%
CYP2C9 inhibition	-	0.7369	73.69%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	-	0.6067	60.67%
CYP2C8 inhibition	-	0.8314	83.14%
CYP inhibitory promiscuity	-	0.7184	71.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4830	48.30%
Eye corrosion	-	0.9207	92.07%
Eye irritation	+	0.6454	64.54%
Skin irritation	+	0.5739	57.39%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5219	52.19%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5230	52.30%
skin sensitisation	+	0.7804	78.04%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6707	67.07%
Acute Oral Toxicity (c)	III	0.8117	81.17%
Estrogen receptor binding	-	0.8190	81.90%
Androgen receptor binding	-	0.7024	70.24%
Thyroid receptor binding	-	0.5670	56.70%
Glucocorticoid receptor binding	-	0.7188	71.88%
Aromatase binding	-	0.8332	83.32%
PPAR gamma	-	0.6840	68.40%
Honey bee toxicity	-	0.6129	61.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9409	94.09%

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	94.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.59%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.20%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.61%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.53%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.78%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.62%	92.94%

Plants that contains it

• Ocotea porosa

Cross-Links

• PubChem: 162941234
• LOTUS: LTS0235011
• wikiData: Q104977267