10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

• Internal ID: 18f555c8-25fd-4ebb-a098-72164baebcfb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: 10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• InChI: InChI=1S/C22H38O/c1-14(2)18-7-8-19-17-6-5-15-13-16(23)9-11-21(15,3)20(17)10-12-22(18,19)4/h14-20,23H,5-13H2,1-4H3
• InChI Key: JUWNKDSIYSVDGY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.292265831 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.66
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.6131	61.31%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4957	49.57%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.7228	72.28%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6132	61.32%
P-glycoprotein inhibitior	-	0.7054	70.54%
P-glycoprotein substrate	-	0.6796	67.96%
CYP3A4 substrate	+	0.6914	69.14%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	+	0.3527	35.27%
CYP3A4 inhibition	-	0.9232	92.32%
CYP2C9 inhibition	-	0.7296	72.96%
CYP2C19 inhibition	-	0.8298	82.98%
CYP2D6 inhibition	-	0.9712	97.12%
CYP1A2 inhibition	-	0.6166	61.66%
CYP2C8 inhibition	-	0.9178	91.78%
CYP inhibitory promiscuity	-	0.9145	91.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6216	62.16%
Eye corrosion	-	0.9722	97.22%
Eye irritation	-	0.7745	77.45%
Skin irritation	+	0.7394	73.94%
Skin corrosion	-	0.8860	88.60%
Ames mutagenesis	-	0.8254	82.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7095	70.95%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	+	0.5829	58.29%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8391	83.91%
Acute Oral Toxicity (c)	III	0.8025	80.25%
Estrogen receptor binding	+	0.8938	89.38%
Androgen receptor binding	+	0.8244	82.44%
Thyroid receptor binding	+	0.7475	74.75%
Glucocorticoid receptor binding	+	0.8337	83.37%
Aromatase binding	+	0.6053	60.53%
PPAR gamma	-	0.6066	60.66%
Honey bee toxicity	-	0.5833	58.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9570	95.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.03%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.29%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.81%	100.00%
CHEMBL238	Q01959	Dopamine transporter	90.29%	95.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.50%	82.69%
CHEMBL1871	P10275	Androgen Receptor	89.44%	96.43%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.63%	95.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.25%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	87.06%	98.10%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.57%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	86.53%	90.17%
CHEMBL204	P00734	Thrombin	85.23%	96.01%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.15%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.91%	98.46%
CHEMBL242	Q92731	Estrogen receptor beta	83.97%	98.35%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.59%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	83.57%	95.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.50%	91.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.23%	99.18%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.33%	91.11%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.16%	96.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.29%	92.86%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.76%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.74%	90.71%
CHEMBL4444	P04070	Vitamin K-dependent protein C	80.40%	93.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.09%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 20713749
• LOTUS: LTS0178086
• wikiData: Q105135474