(3,3,5,7b-Tetramethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulen-2-yl) 2-methylbut-2-enoate

Details

• Internal ID: 5cb82554-23a9-4210-9e40-168aab39e3b5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3,3,5,7b-tetramethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulen-2-yl) 2-methylbut-2-enoate
• InChI: InChI=1S/C20H28O3/c1-7-11(2)18(22)23-17-15-10-20(15,6)14-8-16(21)12(3)13(14)9-19(17,4)5/h7,14-15,17H,8-10H2,1-6H3
• InChI Key: JOAKFDAYXRESNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7780	77.80%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7641	76.41%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5655	56.55%
P-glycoprotein inhibitior	-	0.5532	55.32%
P-glycoprotein substrate	-	0.7581	75.81%
CYP3A4 substrate	+	0.6218	62.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.7913	79.13%
CYP2C9 inhibition	-	0.7338	73.38%
CYP2C19 inhibition	-	0.6654	66.54%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.8050	80.50%
CYP2C8 inhibition	-	0.8420	84.20%
CYP inhibitory promiscuity	-	0.8888	88.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8717	87.17%
Carcinogenicity (trinary)	Non-required	0.5146	51.46%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.8352	83.52%
Skin irritation	-	0.5513	55.13%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.6378	63.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7451	74.51%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5521	55.21%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7931	79.31%
Acute Oral Toxicity (c)	III	0.5218	52.18%
Estrogen receptor binding	+	0.7647	76.47%
Androgen receptor binding	+	0.5983	59.83%
Thyroid receptor binding	+	0.6813	68.13%
Glucocorticoid receptor binding	+	0.6422	64.22%
Aromatase binding	-	0.5495	54.95%
PPAR gamma	+	0.5265	52.65%
Honey bee toxicity	-	0.6374	63.74%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.95%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.96%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.56%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.72%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.03%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.29%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.83%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.92%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.38%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.07%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.02%	100.00%

Plants that contains it

• Senecio oxyriifolius

Cross-Links

• PubChem: 162903392
• LOTUS: LTS0100019
• wikiData: Q105132208