Methyl [18,20,21-trihydroxy-8,10,14-trimethyl-6-(3-methylbutan-2-yl)-17-sulfooxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-3-yl] hydrogen phosphate

Details

• Internal ID: c4fd4b32-206a-4304-9a5f-5722d9979583
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids
• IUPAC Name: methyl [18,20,21-trihydroxy-8,10,14-trimethyl-6-(3-methylbutan-2-yl)-17-sulfooxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-3-yl] hydrogen phosphate
• SMILES (Canonical): CC1CC(OC2C1C3(CCC4C(C3C2OP(=O)(O)OC)C(C(C5C4(CCC(C5O)OS(=O)(=O)O)C)O)O)C)C(C)C(C)C
• SMILES (Isomeric): CC1CC(OC2C1C3(CCC4C(C3C2OP(=O)(O)OC)C(C(C5C4(CCC(C5O)OS(=O)(=O)O)C)O)O)C)C(C)C(C)C
• InChI: InChI=1S/C29H51O12PS/c1-13(2)15(4)18-12-14(3)20-26(39-18)27(40-42(33,34)38-7)21-19-16(8-10-29(20,21)6)28(5)11-9-17(41-43(35,36)37)23(30)22(28)25(32)24(19)31/h13-27,30-32H,8-12H2,1-7H3,(H,33,34)(H,35,36,37)
• InChI Key: BIUDJYFTJQRTNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₁O₁₂PS
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.28388523 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7830	78.30%
Caco-2	-	0.8480	84.80%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4603	46.03%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.8819	88.19%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7479	74.79%
P-glycoprotein inhibitior	+	0.6381	63.81%
P-glycoprotein substrate	+	0.5458	54.58%
CYP3A4 substrate	+	0.7332	73.32%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.7951	79.51%
CYP3A4 inhibition	-	0.8443	84.43%
CYP2C9 inhibition	-	0.7894	78.94%
CYP2C19 inhibition	-	0.7182	71.82%
CYP2D6 inhibition	-	0.8812	88.12%
CYP1A2 inhibition	-	0.7144	71.44%
CYP2C8 inhibition	+	0.5083	50.83%
CYP inhibitory promiscuity	-	0.9301	93.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6340	63.40%
Eye corrosion	-	0.9670	96.70%
Eye irritation	-	0.9219	92.19%
Skin irritation	-	0.7527	75.27%
Skin corrosion	-	0.8705	87.05%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6022	60.22%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5392	53.92%
skin sensitisation	-	0.8337	83.37%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6229	62.29%
Acute Oral Toxicity (c)	III	0.5539	55.39%
Estrogen receptor binding	+	0.6680	66.80%
Androgen receptor binding	+	0.6008	60.08%
Thyroid receptor binding	-	0.5908	59.08%
Glucocorticoid receptor binding	+	0.6046	60.46%
Aromatase binding	+	0.6692	66.92%
PPAR gamma	+	0.7055	70.55%
Honey bee toxicity	-	0.4711	47.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6345	63.45%
Fish aquatic toxicity	+	0.9638	96.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL204	P00734	Thrombin	99.31%	96.01%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.91%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.65%	96.77%
CHEMBL4040	P28482	MAP kinase ERK2	95.07%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	94.76%	95.93%
CHEMBL5203	P33316	dUTP pyrophosphatase	94.57%	99.18%
CHEMBL221	P23219	Cyclooxygenase-1	94.25%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.82%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.40%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.02%	95.58%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.48%	92.86%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.43%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.11%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.96%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.93%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.48%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.41%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.21%	85.31%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.31%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.16%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	87.71%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.82%	95.89%
CHEMBL4444	P04070	Vitamin K-dependent protein C	86.78%	93.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.51%	91.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.26%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.76%	99.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.63%	95.71%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.38%	92.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.20%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.65%	93.04%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.19%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.08%	97.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.81%	82.69%
CHEMBL251	P29274	Adenosine A2a receptor	81.30%	94.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.91%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837129
• LOTUS: LTS0251678
• wikiData: Q104936788