Asperketal B

Details

• Internal ID: 98fd33c8-0a14-4fca-87a7-e0b7095f8093
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (2R,3R,3aR,6E,10E,11aR)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-furan]
• InChI: InChI=1S/C20H30O2/c1-14-7-6-8-15(2)13-18-17(10-9-14)16(3)20(21-18)12-11-19(4,5)22-20/h7,11-13,16-18H,6,8-10H2,1-5H3/b14-7+,15-13+/t16-,17-,18+,20-/m1/s1
• InChI Key: SKBMVFLRYDINQT-ZTPOLTEHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 5.17
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 114763-51-8
• (2R,3R,3aR,6E,10E,11aR)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-furan]
• 3,7,11-Trimethyl-13-oxabicyclo(8.3.0)trideca-2,6-diene-12-spiro-2'-(5',5'-dimethyltetrahydrofuran)
• Spiro(cyclodeca(b)furan-2(3H),2'(5'H)-furan), 3a,4,5,8,9,11a-hexahydro-3,5',5',6,10-pentamethyl-, (2R*,3R*,3aR*,6E,10E,11aR*)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.9065	90.65%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.3194	31.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.4831	48.31%
P-glycoprotein inhibitior	-	0.4919	49.19%
P-glycoprotein substrate	-	0.7677	76.77%
CYP3A4 substrate	+	0.5891	58.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7616	76.16%
CYP3A4 inhibition	-	0.8837	88.37%
CYP2C9 inhibition	-	0.7087	70.87%
CYP2C19 inhibition	+	0.5369	53.69%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	+	0.5519	55.19%
CYP2C8 inhibition	+	0.4694	46.94%
CYP inhibitory promiscuity	-	0.7584	75.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5405	54.05%
Eye corrosion	-	0.9368	93.68%
Eye irritation	-	0.9527	95.27%
Skin irritation	-	0.5676	56.76%
Skin corrosion	-	0.9652	96.52%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8722	87.22%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.6508	65.08%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5759	57.59%
Acute Oral Toxicity (c)	III	0.7328	73.28%
Estrogen receptor binding	+	0.5880	58.80%
Androgen receptor binding	+	0.5255	52.55%
Thyroid receptor binding	+	0.8062	80.62%
Glucocorticoid receptor binding	+	0.6848	68.48%
Aromatase binding	+	0.5797	57.97%
PPAR gamma	+	0.5528	55.28%
Honey bee toxicity	-	0.8789	87.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9666	96.66%

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	94.52%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.01%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	92.93%	89.63%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.62%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.32%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.55%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.43%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.71%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6444151
• LOTUS: LTS0174812
• wikiData: Q104396124