9-(1,2-Dihydroxypropan-2-yl)-10-hydroxy-3,6-dimethylspiro[4.5]dec-3-en-2-one

Details

• Internal ID: 441e6cdd-0022-4773-87a3-64557a2704ab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 9-(1,2-dihydroxypropan-2-yl)-10-hydroxy-3,6-dimethylspiro[4.5]dec-3-en-2-one
• InChI: InChI=1S/C15H24O4/c1-9-6-15(7-12(9)17)10(2)4-5-11(13(15)18)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3
• InChI Key: PZQQLJULZVFLGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9456	94.56%
Caco-2	+	0.6714	67.14%
Blood Brain Barrier	+	0.7390	73.90%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9191	91.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5521	55.21%
BSEP inhibitior	-	0.7162	71.62%
P-glycoprotein inhibitior	-	0.9321	93.21%
P-glycoprotein substrate	-	0.7531	75.31%
CYP3A4 substrate	+	0.5415	54.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.9063	90.63%
CYP2C9 inhibition	-	0.8165	81.65%
CYP2C19 inhibition	-	0.8824	88.24%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	-	0.9257	92.57%
CYP inhibitory promiscuity	-	0.9678	96.78%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7013	70.13%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.9458	94.58%
Skin irritation	+	0.5112	51.12%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5959	59.59%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5463	54.63%
skin sensitisation	-	0.8539	85.39%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6607	66.07%
Acute Oral Toxicity (c)	III	0.6581	65.81%
Estrogen receptor binding	-	0.6914	69.14%
Androgen receptor binding	+	0.5715	57.15%
Thyroid receptor binding	+	0.6619	66.19%
Glucocorticoid receptor binding	-	0.5902	59.02%
Aromatase binding	-	0.7038	70.38%
PPAR gamma	-	0.6963	69.63%
Honey bee toxicity	-	0.9111	91.11%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9333	93.33%

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	97.86%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.72%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.65%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.65%	97.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.42%	93.04%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.90%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.80%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.40%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.37%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.11%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814743
• LOTUS: LTS0188952
• wikiData: Q104195604