(1R,3R,5R)-8-methyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-en-3-ol

Details

• Internal ID: 7175038b-4c89-440c-a01b-cac07e8ad255
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,3R,5R)-8-methyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-en-3-ol
• InChI: InChI=1S/C15H24O/c1-10(2)13-9-14(16)12(4)15(13)7-5-11(3)6-8-15/h5,10,13-14,16H,4,6-9H2,1-3H3/t13-,14-,15-/m1/s1
• InChI Key: NROQFHKUAQVZGM-RBSFLKMASA-N
• Popularity: 0 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): 20.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7609	76.09%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.6639	66.39%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9311	93.11%
OATP1B3 inhibitior	-	0.2816	28.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7968	79.68%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.7807	78.07%
CYP3A4 substrate	+	0.5124	51.24%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7234	72.34%
CYP3A4 inhibition	-	0.8989	89.89%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.8153	81.53%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.8203	82.03%
CYP2C8 inhibition	-	0.8672	86.72%
CYP inhibitory promiscuity	-	0.8689	86.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9681	96.81%
Eye irritation	-	0.7789	77.89%
Skin irritation	+	0.8238	82.38%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4694	46.94%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5872	58.72%
skin sensitisation	+	0.7190	71.90%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6779	67.79%
Acute Oral Toxicity (c)	III	0.8399	83.99%
Estrogen receptor binding	-	0.9162	91.62%
Androgen receptor binding	+	0.5816	58.16%
Thyroid receptor binding	-	0.6399	63.99%
Glucocorticoid receptor binding	-	0.6146	61.46%
Aromatase binding	-	0.6987	69.87%
PPAR gamma	-	0.7115	71.15%
Honey bee toxicity	-	0.7613	76.13%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9832	98.32%

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	92.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.99%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.27%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.12%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.62%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.47%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.30%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.69%	89.62%
CHEMBL221	P23219	Cyclooxygenase-1	80.54%	90.17%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 15109138
• LOTUS: LTS0043834
• wikiData: Q105184702