10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

Details

• Internal ID: 4522e2c2-d1cc-404e-87f8-d298d359c166
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
• IUPAC Name: 10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
• SMILES (Isomeric): CC(CCC=C(C)C)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
• InChI: InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)24(29)25(23)30/h7,17-25,28-30H,6,8-15H2,1-5H3
• InChI Key: HWNMKCKZWVCWCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₃
• Molecular Weight: 418.70 g/mol
• Exact Mass: 418.34469533 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	-	0.6487	64.87%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6713	67.13%
OATP2B1 inhibitior	-	0.5845	58.45%
OATP1B1 inhibitior	+	0.8546	85.46%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7212	72.12%
P-glycoprotein inhibitior	-	0.6095	60.95%
P-glycoprotein substrate	-	0.6191	61.91%
CYP3A4 substrate	+	0.6817	68.17%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7127	71.27%
CYP3A4 inhibition	-	0.7928	79.28%
CYP2C9 inhibition	-	0.8746	87.46%
CYP2C19 inhibition	-	0.7725	77.25%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.9280	92.80%
CYP2C8 inhibition	-	0.8479	84.79%
CYP inhibitory promiscuity	-	0.7586	75.86%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6631	66.31%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9671	96.71%
Skin irritation	+	0.5576	55.76%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.5683	56.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.4735	47.35%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5720	57.20%
skin sensitisation	-	0.5776	57.76%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6496	64.96%
Acute Oral Toxicity (c)	III	0.4602	46.02%
Estrogen receptor binding	+	0.7362	73.62%
Androgen receptor binding	+	0.6594	65.94%
Thyroid receptor binding	+	0.6549	65.49%
Glucocorticoid receptor binding	+	0.7211	72.11%
Aromatase binding	+	0.6369	63.69%
PPAR gamma	+	0.6085	60.85%
Honey bee toxicity	-	0.7437	74.37%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.74%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	96.22%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	96.17%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.18%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL238	Q01959	Dopamine transporter	92.27%	95.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.31%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.21%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.17%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	90.35%	98.10%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.84%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.73%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.13%	91.11%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.38%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.11%	98.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.03%	95.58%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.49%	89.50%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	86.41%	92.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.45%	91.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.41%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.84%	96.61%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.55%	99.18%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.02%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.48%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.42%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	83.13%	94.75%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.71%	95.69%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.52%	99.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.36%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.35%	90.08%
CHEMBL4581	P52732	Kinesin-like protein 1	82.29%	93.18%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.25%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.16%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.14%	93.04%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.82%	100.00%
CHEMBL3837	P07711	Cathepsin L	81.63%	96.61%
CHEMBL1871	P10275	Androgen Receptor	81.35%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.50%	92.86%
CHEMBL249	P25103	Neurokinin 1 receptor	80.07%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73815619
• LOTUS: LTS0214705
• wikiData: Q105034743