7,10-Dihydroxy-9-(2-hydroxypropan-2-yl)-3,6-dimethylspiro[4.5]dec-3-en-2-one

Details

• Internal ID: d8e1c383-491d-485d-8325-090981fb5807
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 7,10-dihydroxy-9-(2-hydroxypropan-2-yl)-3,6-dimethylspiro[4.5]dec-3-en-2-one
• InChI: InChI=1S/C15H24O4/c1-8-6-15(7-12(8)17)9(2)11(16)5-10(13(15)18)14(3,4)19/h6,9-11,13,16,18-19H,5,7H2,1-4H3
• InChI Key: WTTNXIZAGOHTSS-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	+	0.9858	98.58%
Caco-2	-	0.5752	57.52%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6534	65.34%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9105	91.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8836	88.36%
P-glycoprotein inhibitior	-	0.9274	92.74%
P-glycoprotein substrate	-	0.8066	80.66%
CYP3A4 substrate	+	0.5278	52.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8599	85.99%
CYP3A4 inhibition	-	0.9138	91.38%
CYP2C9 inhibition	-	0.8112	81.12%
CYP2C19 inhibition	-	0.7772	77.72%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.8910	89.10%
CYP2C8 inhibition	-	0.9476	94.76%
CYP inhibitory promiscuity	-	0.8699	86.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9125	91.25%
Carcinogenicity (trinary)	Non-required	0.5780	57.80%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8418	84.18%
Skin irritation	+	0.5462	54.62%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5940	59.40%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5350	53.50%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6850	68.50%
Acute Oral Toxicity (c)	I	0.3722	37.22%
Estrogen receptor binding	-	0.6400	64.00%
Androgen receptor binding	-	0.5250	52.50%
Thyroid receptor binding	+	0.5222	52.22%
Glucocorticoid receptor binding	-	0.7147	71.47%
Aromatase binding	-	0.7780	77.80%
PPAR gamma	-	0.6604	66.04%
Honey bee toxicity	-	0.8405	84.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9411	94.11%

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	95.85%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.64%	93.04%
CHEMBL2581	P07339	Cathepsin D	88.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.13%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.52%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.29%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.32%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.17%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814751
• LOTUS: LTS0219405
• wikiData: Q104200634