10-Hydroxy-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-3-methylspiro[4.5]dec-3-en-2-one

Details

• Internal ID: f0377646-7a32-472f-9c77-211e42052ac8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 10-hydroxy-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-3-methylspiro[4.5]dec-3-en-2-one
• InChI: InChI=1S/C15H24O4/c1-9-6-15(7-12(9)17)10(8-16)4-5-11(13(15)18)14(2,3)19/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3
• InChI Key: YYZWBXPTQXUTFC-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: 0.90
• 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	+	0.9716	97.16%
Caco-2	-	0.5429	54.29%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7925	79.25%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.8933	89.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5787	57.87%
BSEP inhibitior	-	0.8294	82.94%
P-glycoprotein inhibitior	-	0.9432	94.32%
P-glycoprotein substrate	-	0.8033	80.33%
CYP3A4 substrate	+	0.5145	51.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.9329	93.29%
CYP2C9 inhibition	-	0.7420	74.20%
CYP2C19 inhibition	-	0.8821	88.21%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	-	0.8410	84.10%
CYP2C8 inhibition	-	0.9266	92.66%
CYP inhibitory promiscuity	-	0.8600	86.00%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9523	95.23%
Carcinogenicity (trinary)	Non-required	0.6766	67.66%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.5982	59.82%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5609	56.09%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6493	64.93%
skin sensitisation	-	0.7551	75.51%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5761	57.61%
Acute Oral Toxicity (c)	III	0.6297	62.97%
Estrogen receptor binding	-	0.5311	53.11%
Androgen receptor binding	-	0.5259	52.59%
Thyroid receptor binding	+	0.6634	66.34%
Glucocorticoid receptor binding	-	0.4949	49.49%
Aromatase binding	-	0.6679	66.79%
PPAR gamma	-	0.6248	62.48%
Honey bee toxicity	-	0.8905	89.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9446	94.46%

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	97.19%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.14%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.91%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.22%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.21%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.87%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.65%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.79%	96.61%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.73%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814746
• LOTUS: LTS0152802
• wikiData: Q104202208