Fasciospongine B

Details

• Internal ID: 6385049b-ccee-437d-be28-e5ae4ca7d5cd
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
• IUPAC Name: [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-5-oxo-2H-pyrrol-3-yl]pentyl] hydrogen sulfate
• InChI: InChI=1S/C30H47N3O5S/c1-22-10-11-26-27(9-6-14-29(26,2)3)30(22,4)15-12-23(20-38-39(35,36)37)7-5-8-24-17-28(34)33(19-24)16-13-25-18-31-21-32-25/h9,17-18,21-23,26H,5-8,10-16,19-20H2,1-4H3,(H,31,32)(H,35,36,37)/t22-,23?,26-,30-/m0/s1
• InChI Key: AVZWBTNFMAUZIC-CYPSKNEPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₇N₃O₅S
• Molecular Weight: 561.80 g/mol
• Exact Mass: 561.32364278 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.91
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

• CHEMBL559647
• [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-5-oxo-2H-pyrrol-3-yl]pentyl] hydrogen sulfate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9664	96.64%
Caco-2	-	0.7631	76.31%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.3004	30.04%
OATP2B1 inhibitior	-	0.7138	71.38%
OATP1B1 inhibitior	+	0.8440	84.40%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9904	99.04%
P-glycoprotein inhibitior	+	0.7641	76.41%
P-glycoprotein substrate	+	0.7524	75.24%
CYP3A4 substrate	+	0.7101	71.01%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8894	88.94%
CYP3A4 inhibition	+	0.5586	55.86%
CYP2C9 inhibition	-	0.6808	68.08%
CYP2C19 inhibition	-	0.7089	70.89%
CYP2D6 inhibition	-	0.8395	83.95%
CYP1A2 inhibition	-	0.7041	70.41%
CYP2C8 inhibition	+	0.6331	63.31%
CYP inhibitory promiscuity	-	0.6993	69.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.5800	58.00%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9476	94.76%
Skin irritation	-	0.7614	76.14%
Skin corrosion	-	0.9127	91.27%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7955	79.55%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5017	50.17%
skin sensitisation	-	0.8335	83.35%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8076	80.76%
Acute Oral Toxicity (c)	III	0.5769	57.69%
Estrogen receptor binding	+	0.7630	76.30%
Androgen receptor binding	+	0.6649	66.49%
Thyroid receptor binding	+	0.5392	53.92%
Glucocorticoid receptor binding	+	0.7178	71.78%
Aromatase binding	+	0.6336	63.36%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7667	76.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9955	99.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.56%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.83%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.75%	93.40%
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	95.74%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.72%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.11%	94.66%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.00%	95.56%
CHEMBL202	P00374	Dihydrofolate reductase	92.11%	89.92%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.37%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.21%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.99%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.74%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.41%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.26%	93.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.77%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.69%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.09%	90.71%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	87.42%	99.17%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.07%	91.38%
CHEMBL4040	P28482	MAP kinase ERK2	85.24%	83.82%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.10%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	84.63%	92.50%
CHEMBL1937	Q92769	Histone deacetylase 2	84.47%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.29%	92.88%
CHEMBL226	P30542	Adenosine A1 receptor	83.81%	95.93%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.75%	92.68%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.37%	97.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.34%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.17%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.72%	86.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.61%	94.78%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.29%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.17%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.06%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.46%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.07%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16755997
• LOTUS: LTS0140715
• wikiData: Q104400335