(5aS,8aR,9S)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-ol

Details

• Internal ID: 529d49ab-85dc-4e99-88ce-29989157d82a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5aS,8aR,9S)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-ol
• InChI: InChI=1S/C15H20O2/c1-9-4-10-7-17-8-13(10)14(16)12-6-15(2,3)5-11(9)12/h7-8,11-12,14,16H,1,4-6H2,2-3H3/t11-,12-,14+/m1/s1
• InChI Key: MXGHRCUEQWHPNC-BZPMIXESSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6638	66.38%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5047	50.47%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.7995	79.95%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8716	87.16%
P-glycoprotein inhibitior	-	0.9231	92.31%
P-glycoprotein substrate	-	0.8680	86.80%
CYP3A4 substrate	+	0.5387	53.87%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.6633	66.33%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.6203	62.03%
CYP2C19 inhibition	+	0.5621	56.21%
CYP2D6 inhibition	-	0.8579	85.79%
CYP1A2 inhibition	+	0.5121	51.21%
CYP2C8 inhibition	-	0.7087	70.87%
CYP inhibitory promiscuity	+	0.5130	51.30%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5352	53.52%
Eye corrosion	-	0.9413	94.13%
Eye irritation	-	0.7380	73.80%
Skin irritation	-	0.6993	69.93%
Skin corrosion	-	0.8961	89.61%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7161	71.61%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5586	55.86%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5026	50.26%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6062	60.62%
Acute Oral Toxicity (c)	III	0.6024	60.24%
Estrogen receptor binding	-	0.6247	62.47%
Androgen receptor binding	-	0.5211	52.11%
Thyroid receptor binding	-	0.5481	54.81%
Glucocorticoid receptor binding	-	0.6656	66.56%
Aromatase binding	-	0.5996	59.96%
PPAR gamma	-	0.7391	73.91%
Honey bee toxicity	-	0.8557	85.57%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9889	98.89%

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	97.31%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.44%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.42%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.34%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.91%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.84%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.67%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163020308
• LOTUS: LTS0216314
• wikiData: Q105174087