[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

Details

• Internal ID: ce47e381-c3de-4375-a5df-dd2a831ee604
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
• IUPAC Name: [17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES (Canonical): CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
• SMILES (Isomeric): CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
• InChI: InChI=1S/C28H48O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h7-8,16-26H,9-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)
• InChI Key: XVGKZICNJDERSU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₁₂S₃
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.23079048 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.91
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9542	95.42%
Caco-2	-	0.8383	83.83%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4137	41.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8704	87.04%
OATP1B3 inhibitior	+	0.9016	90.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7198	71.98%
P-glycoprotein inhibitior	+	0.7077	70.77%
P-glycoprotein substrate	-	0.6971	69.71%
CYP3A4 substrate	+	0.7242	72.42%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8032	80.32%
CYP3A4 inhibition	-	0.9390	93.90%
CYP2C9 inhibition	-	0.8577	85.77%
CYP2C19 inhibition	-	0.7690	76.90%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	-	0.8109	81.09%
CYP2C8 inhibition	-	0.6334	63.34%
CYP inhibitory promiscuity	-	0.8119	81.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6096	60.96%
Carcinogenicity (trinary)	Non-required	0.6185	61.85%
Eye corrosion	-	0.9604	96.04%
Eye irritation	-	0.9279	92.79%
Skin irritation	-	0.7295	72.95%
Skin corrosion	-	0.7914	79.14%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3747	37.47%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.6215	62.15%
skin sensitisation	-	0.8009	80.09%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8173	81.73%
Acute Oral Toxicity (c)	III	0.6164	61.64%
Estrogen receptor binding	+	0.7668	76.68%
Androgen receptor binding	+	0.7138	71.38%
Thyroid receptor binding	-	0.4910	49.10%
Glucocorticoid receptor binding	+	0.6954	69.54%
Aromatase binding	+	0.5699	56.99%
PPAR gamma	+	0.6642	66.42%
Honey bee toxicity	-	0.5803	58.03%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6645	66.45%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2179	P04062	Beta-glucocerebrosidase	97.45%	85.31%
CHEMBL284	P27487	Dipeptidyl peptidase IV	96.96%	95.69%
CHEMBL226	P30542	Adenosine A1 receptor	96.60%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.56%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.37%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.61%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.45%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.73%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.45%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.06%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.60%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.04%	99.18%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.20%	96.09%
CHEMBL240	Q12809	HERG	87.17%	89.76%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	87.16%	88.81%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.39%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.93%	93.56%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.29%	94.66%
CHEMBL221	P23219	Cyclooxygenase-1	83.57%	90.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.31%	95.71%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.72%	96.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.43%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.29%	92.86%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.16%	93.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.66%	91.03%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.60%	95.58%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.97%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	80.96%	94.75%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.89%	99.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.38%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73657213
• LOTUS: LTS0150913
• wikiData: Q105342866