4-(3-Hydroxyprop-1-en-2-yl)-1,8-dimethylspiro[4.5]dec-8-en-10-one

Details

• Internal ID: dbcfeeaf-8b30-4309-964e-e87ba2f9e11c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 4-(3-hydroxyprop-1-en-2-yl)-1,8-dimethylspiro[4.5]dec-8-en-10-one
• SMILES (Canonical): CC1CCC(C12CCC(=CC2=O)C)C(=C)CO
• SMILES (Isomeric): CC1CCC(C12CCC(=CC2=O)C)C(=C)CO
• InChI: InChI=1S/C15H22O2/c1-10-6-7-15(14(17)8-10)12(3)4-5-13(15)11(2)9-16/h8,12-13,16H,2,4-7,9H2,1,3H3
• InChI Key: USJISHADPLZERF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.8649	86.49%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4898	48.98%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.8896	88.96%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5722	57.22%
BSEP inhibitior	-	0.8122	81.22%
P-glycoprotein inhibitior	-	0.9401	94.01%
P-glycoprotein substrate	-	0.8138	81.38%
CYP3A4 substrate	+	0.5710	57.10%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.8839	88.39%
CYP3A4 inhibition	-	0.8311	83.11%
CYP2C9 inhibition	-	0.7852	78.52%
CYP2C19 inhibition	-	0.7618	76.18%
CYP2D6 inhibition	-	0.8606	86.06%
CYP1A2 inhibition	-	0.6992	69.92%
CYP2C8 inhibition	-	0.9018	90.18%
CYP inhibitory promiscuity	-	0.8698	86.98%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6141	61.41%
Eye corrosion	-	0.9506	95.06%
Eye irritation	+	0.6481	64.81%
Skin irritation	-	0.5931	59.31%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5201	52.01%
skin sensitisation	+	0.5719	57.19%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5782	57.82%
Acute Oral Toxicity (c)	III	0.8440	84.40%
Estrogen receptor binding	-	0.8741	87.41%
Androgen receptor binding	+	0.6722	67.22%
Thyroid receptor binding	+	0.5606	56.06%
Glucocorticoid receptor binding	+	0.6694	66.94%
Aromatase binding	-	0.8201	82.01%
PPAR gamma	-	0.7402	74.02%
Honey bee toxicity	-	0.8957	89.57%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9771	97.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.95%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.75%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.65%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.72%	97.09%
CHEMBL1871	P10275	Androgen Receptor	84.67%	96.43%

Plants that contains it

• Physalis minima

Cross-Links

• PubChem: 163027232
• LOTUS: LTS0127986
• wikiData: Q105278233