Halistanol disulfate B

Details

• Internal ID: 4100421a-bf27-440c-a354-b951e31f13a8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: [(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• InChI: InChI=1S/C26H44O8S2/c1-5-6-7-8-17(2)20-11-12-21-19-10-9-18-15-23(33-35(27,28)29)24(34-36(30,31)32)16-26(18,4)22(19)13-14-25(20,21)3/h5,17-24H,1,6-16H2,2-4H3,(H,27,28,29)(H,30,31,32)/t17-,18+,19+,20-,21+,22+,23+,24+,25-,26+/m1/s1
• InChI Key: LAZSRKWQJGJJAW-AMIYGGGRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄O₈S₂
• Molecular Weight: 548.80 g/mol
• Exact Mass: 548.24776070 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.62
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• 176666-83-4
• [(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• CHEMBL462739
• 27-Norcholest-25-ene-2,3-diol, disulfate, (2beta,3alpha,5alpha)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9393	93.93%
Caco-2	-	0.8207	82.07%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.3544	35.44%
OATP2B1 inhibitior	-	0.5582	55.82%
OATP1B1 inhibitior	+	0.8394	83.94%
OATP1B3 inhibitior	+	0.9027	90.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8293	82.93%
P-glycoprotein inhibitior	+	0.6455	64.55%
P-glycoprotein substrate	-	0.5327	53.27%
CYP3A4 substrate	+	0.7461	74.61%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7902	79.02%
CYP3A4 inhibition	-	0.9045	90.45%
CYP2C9 inhibition	-	0.8501	85.01%
CYP2C19 inhibition	-	0.7743	77.43%
CYP2D6 inhibition	-	0.8955	89.55%
CYP1A2 inhibition	-	0.8064	80.64%
CYP2C8 inhibition	-	0.6702	67.02%
CYP inhibitory promiscuity	-	0.7726	77.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5796	57.96%
Carcinogenicity (trinary)	Non-required	0.6403	64.03%
Eye corrosion	-	0.9619	96.19%
Eye irritation	-	0.9293	92.93%
Skin irritation	-	0.7449	74.49%
Skin corrosion	-	0.8305	83.05%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6840	68.40%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.6684	66.84%
skin sensitisation	-	0.8279	82.79%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8617	86.17%
Acute Oral Toxicity (c)	III	0.6324	63.24%
Estrogen receptor binding	+	0.6538	65.38%
Androgen receptor binding	+	0.7465	74.65%
Thyroid receptor binding	-	0.5834	58.34%
Glucocorticoid receptor binding	+	0.6683	66.83%
Aromatase binding	+	0.5993	59.93%
PPAR gamma	+	0.5220	52.20%
Honey bee toxicity	-	0.5868	58.68%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.98%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	97.16%	85.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.17%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.54%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.06%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.83%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.62%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.04%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	88.96%	92.98%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.39%	92.88%
CHEMBL4581	P52732	Kinesin-like protein 1	87.98%	93.18%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.93%	95.69%
CHEMBL226	P30542	Adenosine A1 receptor	87.48%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.73%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.56%	98.05%
CHEMBL1937	Q92769	Histone deacetylase 2	86.20%	94.75%
CHEMBL3921	Q9Y251	Heparanase	85.76%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.62%	91.19%
CHEMBL1871	P10275	Androgen Receptor	85.16%	96.43%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.96%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.86%	94.33%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	84.36%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	84.35%	98.10%
CHEMBL1829	O15379	Histone deacetylase 3	84.19%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.94%	91.11%
CHEMBL236	P41143	Delta opioid receptor	83.84%	99.35%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.76%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.60%	91.03%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.47%	93.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.26%	99.18%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.09%	93.56%
CHEMBL2581	P07339	Cathepsin D	82.98%	98.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.82%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.74%	90.17%
CHEMBL238	Q01959	Dopamine transporter	82.34%	95.88%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.57%	92.86%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.57%	96.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.16%	94.66%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.45%	82.69%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.22%	96.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.13%	92.86%
CHEMBL2514	O95665	Neurotensin receptor 2	80.08%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 177306
• LOTUS: LTS0203266
• wikiData: Q105149110