[10,13-dimethyl-17-(6-methylheptan-2-yl)-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: 5e5fe0c8-ea8f-4a70-a73d-f2b7ce262655
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-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)CCCC(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)CCCC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
• InChI: InChI=1S/C27H48O12S3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(37-40(28,29)30)22-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(22,5)21(18)11-12-26(19,20)4/h16-25H,6-15H2,1-5H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)
• InChI Key: NIMOISWPIXQOQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₈O₁₂S₃
• Molecular Weight: 660.90 g/mol
• Exact Mass: 660.23079048 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.89
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9393	93.93%
Caco-2	-	0.8361	83.61%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4495	44.95%
OATP2B1 inhibitior	-	0.5643	56.43%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9019	90.19%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6906	69.06%
P-glycoprotein inhibitior	+	0.7194	71.94%
P-glycoprotein substrate	+	0.5168	51.68%
CYP3A4 substrate	+	0.7351	73.51%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.7757	77.57%
CYP3A4 inhibition	-	0.9445	94.45%
CYP2C9 inhibition	-	0.8664	86.64%
CYP2C19 inhibition	-	0.7902	79.02%
CYP2D6 inhibition	-	0.9071	90.71%
CYP1A2 inhibition	-	0.8295	82.95%
CYP2C8 inhibition	-	0.7205	72.05%
CYP inhibitory promiscuity	-	0.7870	78.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5761	57.61%
Carcinogenicity (trinary)	Non-required	0.6496	64.96%
Eye corrosion	-	0.9398	93.98%
Eye irritation	-	0.9207	92.07%
Skin irritation	-	0.7333	73.33%
Skin corrosion	-	0.7319	73.19%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3660	36.60%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.6336	63.36%
skin sensitisation	-	0.7979	79.79%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8823	88.23%
Acute Oral Toxicity (c)	III	0.6364	63.64%
Estrogen receptor binding	+	0.7312	73.12%
Androgen receptor binding	+	0.6998	69.98%
Thyroid receptor binding	-	0.5310	53.10%
Glucocorticoid receptor binding	+	0.6826	68.26%
Aromatase binding	+	0.6110	61.10%
PPAR gamma	+	0.5913	59.13%
Honey bee toxicity	-	0.7352	73.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	0.9946	99.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2179	P04062	Beta-glucocerebrosidase	99.06%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.83%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.16%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	95.55%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.84%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.29%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.02%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.30%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.56%	82.69%
CHEMBL2581	P07339	Cathepsin D	88.25%	98.95%
CHEMBL1871	P10275	Androgen Receptor	87.80%	96.43%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.30%	95.69%
CHEMBL221	P23219	Cyclooxygenase-1	86.98%	90.17%
CHEMBL3921	Q9Y251	Heparanase	86.76%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.36%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	86.27%	92.98%
CHEMBL237	P41145	Kappa opioid receptor	86.09%	98.10%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.75%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.66%	93.56%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.18%	99.17%
CHEMBL240	Q12809	HERG	85.11%	89.76%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.03%	96.25%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.91%	98.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.94%	95.50%
CHEMBL3837	P07711	Cathepsin L	82.93%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.67%	94.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.31%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	81.99%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.90%	97.14%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.60%	94.66%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.60%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.51%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.91%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.78%	90.71%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.48%	95.58%
CHEMBL4581	P52732	Kinesin-like protein 1	80.42%	93.18%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.04%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73158233
• LOTUS: LTS0178928
• wikiData: Q105179889