[5-(2-Hydroxypropan-2-yl)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-6-yl] 3-methylbut-2-enoate

Details

• Internal ID: 367532f5-98a3-42bb-8c1b-1cb7f475bea4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-6-yl] 3-methylbut-2-enoate
• InChI: InChI=1S/C20H32O3/c1-12(2)9-19(21)23-18-10-14(4)15-8-7-13(3)16(15)11-17(18)20(5,6)22/h9,13,16-18,22H,7-8,10-11H2,1-6H3
• InChI Key: NGIQXIBUTQYTHM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7345	73.45%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7989	79.89%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.8674	86.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.5877	58.77%
P-glycoprotein inhibitior	-	0.6228	62.28%
P-glycoprotein substrate	-	0.6114	61.14%
CYP3A4 substrate	+	0.6262	62.62%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.9120	91.20%
CYP3A4 inhibition	-	0.8964	89.64%
CYP2C9 inhibition	+	0.5050	50.50%
CYP2C19 inhibition	-	0.5296	52.96%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	+	0.6167	61.67%
CYP2C8 inhibition	+	0.4575	45.75%
CYP inhibitory promiscuity	-	0.9161	91.61%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4955	49.55%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.8974	89.74%
Skin irritation	+	0.6121	61.21%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4808	48.08%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6283	62.83%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6491	64.91%
Acute Oral Toxicity (c)	III	0.4226	42.26%
Estrogen receptor binding	+	0.6772	67.72%
Androgen receptor binding	+	0.5687	56.87%
Thyroid receptor binding	+	0.6484	64.84%
Glucocorticoid receptor binding	+	0.6798	67.98%
Aromatase binding	-	0.6198	61.98%
PPAR gamma	-	0.6362	63.62%
Honey bee toxicity	-	0.7453	74.53%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.94%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.89%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.09%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.70%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.38%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.30%	83.82%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.08%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.97%	93.56%
CHEMBL5028	O14672	ADAM10	83.80%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.23%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.99%	86.33%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.62%	86.67%

Plants that contains it

• Thapsia villosa

Cross-Links

• PubChem: 162844534
• LOTUS: LTS0086663
• wikiData: Q105178951