8,10-Dihydroxy-9-(2-hydroxypropan-2-yl)-3,6-dimethylspiro[4.5]dec-3-en-2-one

Details

• Internal ID: 8ad78e41-c7cf-45d0-aca8-bebc93c671d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 8,10-dihydroxy-9-(2-hydroxypropan-2-yl)-3,6-dimethylspiro[4.5]dec-3-en-2-one
• InChI: InChI=1S/C15H24O4/c1-8-6-15(7-11(8)17)9(2)5-10(16)12(13(15)18)14(3,4)19/h6,9-10,12-13,16,18-19H,5,7H2,1-4H3
• InChI Key: JGRNJWRFSAWSSR-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: 1.10
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.5217	52.17%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6421	64.21%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.9145	91.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8181	81.81%
P-glycoprotein inhibitior	-	0.9198	91.98%
P-glycoprotein substrate	-	0.8075	80.75%
CYP3A4 substrate	+	0.5345	53.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8599	85.99%
CYP3A4 inhibition	-	0.7299	72.99%
CYP2C9 inhibition	-	0.7823	78.23%
CYP2C19 inhibition	-	0.8076	80.76%
CYP2D6 inhibition	-	0.9437	94.37%
CYP1A2 inhibition	-	0.8581	85.81%
CYP2C8 inhibition	-	0.9148	91.48%
CYP inhibitory promiscuity	-	0.8509	85.09%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5430	54.30%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9042	90.42%
Skin irritation	+	0.5562	55.62%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5170	51.70%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5368	53.68%
skin sensitisation	-	0.5452	54.52%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7107	71.07%
Acute Oral Toxicity (c)	I	0.4114	41.14%
Estrogen receptor binding	-	0.7906	79.06%
Androgen receptor binding	+	0.5442	54.42%
Thyroid receptor binding	+	0.5985	59.85%
Glucocorticoid receptor binding	-	0.8338	83.38%
Aromatase binding	-	0.7963	79.63%
PPAR gamma	-	0.5862	58.62%
Honey bee toxicity	-	0.8552	85.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9774	97.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.75%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.73%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.46%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.56%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.93%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.42%	93.04%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.97%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162870723
• LOTUS: LTS0092548
• wikiData: Q104169510