(1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol

Details

• Internal ID: 0294c759-2659-4f83-bf0e-ccca881a1fb5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol
• InChI: InChI=1S/C15H26O2/c1-13(2)7-10-9(5-6-15(10,4)17)14(3)8-11(14)12(13)16/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12-,14-,15-/m1/s1
• InChI Key: BFAVGMXYYRUDRR-JCJKHTMNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.5217	52.17%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4970	49.70%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9524	95.24%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9708	97.08%
P-glycoprotein inhibitior	-	0.9428	94.28%
P-glycoprotein substrate	-	0.8954	89.54%
CYP3A4 substrate	+	0.5676	56.76%
CYP2C9 substrate	-	0.5641	56.41%
CYP2D6 substrate	-	0.7203	72.03%
CYP3A4 inhibition	-	0.8928	89.28%
CYP2C9 inhibition	-	0.7380	73.80%
CYP2C19 inhibition	-	0.8234	82.34%
CYP2D6 inhibition	-	0.9576	95.76%
CYP1A2 inhibition	+	0.6666	66.66%
CYP2C8 inhibition	-	0.9087	90.87%
CYP inhibitory promiscuity	-	0.9319	93.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	-	0.9612	96.12%
Eye irritation	+	0.6912	69.12%
Skin irritation	+	0.5920	59.20%
Skin corrosion	-	0.9183	91.83%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5396	53.96%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5121	51.21%
skin sensitisation	+	0.5124	51.24%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5707	57.07%
Acute Oral Toxicity (c)	III	0.6827	68.27%
Estrogen receptor binding	-	0.5943	59.43%
Androgen receptor binding	-	0.6360	63.60%
Thyroid receptor binding	-	0.5062	50.62%
Glucocorticoid receptor binding	-	0.4782	47.82%
Aromatase binding	-	0.6644	66.44%
PPAR gamma	-	0.8224	82.24%
Honey bee toxicity	-	0.9160	91.60%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8555	85.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.36%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.35%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.68%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL1871	P10275	Androgen Receptor	84.87%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.26%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	81.67%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.43%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.65%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162886358
• LOTUS: LTS0157439
• wikiData: Q104933863