(7-Hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate

Details

• Internal ID: de6a05ee-d1aa-4057-99e2-f53787ec8ddf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate
• InChI: InChI=1S/C20H30O4/c1-11(2)7-18(22)24-17-9-15(12(3)4)10-20(17)13(5)8-16(21)19(23)14(20)6/h8,11,14-15,17,19,23H,3,7,9-10H2,1-2,4-6H3
• InChI Key: JWNHKPFBTAUOPJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9723	97.23%
Caco-2	+	0.6549	65.49%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8235	82.35%
OATP2B1 inhibitior	-	0.8632	86.32%
OATP1B1 inhibitior	+	0.8888	88.88%
OATP1B3 inhibitior	-	0.2383	23.83%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8016	80.16%
P-glycoprotein inhibitior	-	0.7903	79.03%
P-glycoprotein substrate	+	0.5506	55.06%
CYP3A4 substrate	+	0.6315	63.15%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8971	89.71%
CYP3A4 inhibition	-	0.5480	54.80%
CYP2C9 inhibition	-	0.8818	88.18%
CYP2C19 inhibition	-	0.8476	84.76%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.8878	88.78%
CYP2C8 inhibition	-	0.8349	83.49%
CYP inhibitory promiscuity	-	0.9201	92.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8240	82.40%
Carcinogenicity (trinary)	Non-required	0.6492	64.92%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8995	89.95%
Skin irritation	+	0.5389	53.89%
Skin corrosion	-	0.9676	96.76%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7135	71.35%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5336	53.36%
skin sensitisation	-	0.5337	53.37%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6682	66.82%
Acute Oral Toxicity (c)	III	0.5680	56.80%
Estrogen receptor binding	+	0.6713	67.13%
Androgen receptor binding	+	0.5965	59.65%
Thyroid receptor binding	+	0.5463	54.63%
Glucocorticoid receptor binding	+	0.7081	70.81%
Aromatase binding	-	0.5287	52.87%
PPAR gamma	+	0.5220	52.20%
Honey bee toxicity	-	0.7839	78.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.35%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.20%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.61%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.23%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.47%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.77%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.27%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.20%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.84%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.78%	95.50%

Plants that contains it

• Hyoscyamus albus

Cross-Links

• PubChem: 75232207
• LOTUS: LTS0131589
• wikiData: Q105136233