Aspernidgulene B2

Details

• Internal ID: 702d738c-0a00-4abe-963a-30e08ac37bea
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R)-2-[(2S,3R,4R)-3-(9-hydroxy-6,8,10-trimethyldodeca-1,3,5,7,10-pentaenyl)-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid
• InChI: InChI=1S/C24H34O5/c1-8-16(3)20(25)17(4)14-15(2)12-10-9-11-13-24(7)19(6)23(28)29-21(24)18(5)22(26)27/h8-14,18-21,25H,1-7H3,(H,26,27)/t18-,19+,20?,21+,24-/m1/s1
• InChI Key: LLPMFUMHVUYYMI-DRIUQXDWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9528	95.28%
Caco-2	-	0.5682	56.82%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7353	73.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8320	83.20%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8019	80.19%
P-glycoprotein inhibitior	+	0.5975	59.75%
P-glycoprotein substrate	-	0.7424	74.24%
CYP3A4 substrate	+	0.5923	59.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8970	89.70%
CYP3A4 inhibition	-	0.9573	95.73%
CYP2C9 inhibition	-	0.8878	88.78%
CYP2C19 inhibition	-	0.9264	92.64%
CYP2D6 inhibition	-	0.9635	96.35%
CYP1A2 inhibition	-	0.8503	85.03%
CYP2C8 inhibition	-	0.8336	83.36%
CYP inhibitory promiscuity	-	0.8733	87.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8596	85.96%
Carcinogenicity (trinary)	Danger	0.4382	43.82%
Eye corrosion	-	0.9029	90.29%
Eye irritation	-	0.9367	93.67%
Skin irritation	+	0.5214	52.14%
Skin corrosion	-	0.8366	83.66%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3913	39.13%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.6852	68.52%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5742	57.42%
Acute Oral Toxicity (c)	III	0.5813	58.13%
Estrogen receptor binding	+	0.7460	74.60%
Androgen receptor binding	+	0.6943	69.43%
Thyroid receptor binding	+	0.6672	66.72%
Glucocorticoid receptor binding	+	0.7033	70.33%
Aromatase binding	+	0.5795	57.95%
PPAR gamma	+	0.5729	57.29%
Honey bee toxicity	-	0.8258	82.58%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7253	72.53%
Fish aquatic toxicity	+	0.8759	87.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.34%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.21%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.64%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.62%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	85.83%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.17%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.08%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.38%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.20%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.15%	85.14%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.71%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682302
• LOTUS: LTS0040367
• wikiData: Q105153627