10,13-Dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol

Details

• Internal ID: bf3df5d1-ac16-4654-be24-257a4d3a6213
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
• IUPAC Name: 10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• InChI: InChI=1S/C32H54O9/c1-16(2)24(41-29-27(38)26(37)23(36)15-40-29)7-6-17(3)19-13-21(34)28-31(19,5)11-9-25-30(4)10-8-18(33)12-20(30)22(35)14-32(25,28)39/h6-7,16-29,33-39H,8-15H2,1-5H3
• InChI Key: PMZOIORATNQYSA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₉
• Molecular Weight: 582.80 g/mol
• Exact Mass: 582.37678330 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8015	80.15%
Caco-2	-	0.8447	84.47%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7100	71.00%
OATP2B1 inhibitior	-	0.5813	58.13%
OATP1B1 inhibitior	+	0.8272	82.72%
OATP1B3 inhibitior	+	0.9068	90.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7542	75.42%
BSEP inhibitior	-	0.7251	72.51%
P-glycoprotein inhibitior	+	0.6039	60.39%
P-glycoprotein substrate	+	0.5390	53.90%
CYP3A4 substrate	+	0.7184	71.84%
CYP2C9 substrate	-	0.7993	79.93%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.9099	90.99%
CYP2C9 inhibition	-	0.8712	87.12%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.9497	94.97%
CYP1A2 inhibition	-	0.8031	80.31%
CYP2C8 inhibition	+	0.5191	51.91%
CYP inhibitory promiscuity	-	0.9533	95.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6783	67.83%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9299	92.99%
Skin irritation	-	0.6091	60.91%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7347	73.47%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8073	80.73%
skin sensitisation	-	0.8894	88.94%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8761	87.61%
Acute Oral Toxicity (c)	I	0.4147	41.47%
Estrogen receptor binding	+	0.6798	67.98%
Androgen receptor binding	+	0.6403	64.03%
Thyroid receptor binding	-	0.5499	54.99%
Glucocorticoid receptor binding	+	0.6053	60.53%
Aromatase binding	+	0.6145	61.45%
PPAR gamma	+	0.6207	62.07%
Honey bee toxicity	-	0.6189	61.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9535	95.35%

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	99.30%	97.25%
CHEMBL204	P00734	Thrombin	97.14%	96.01%
CHEMBL226	P30542	Adenosine A1 receptor	96.24%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.00%	91.11%
CHEMBL2179	P04062	Beta-glucocerebrosidase	94.89%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.31%	96.77%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.34%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.12%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.53%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.48%	92.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.15%	91.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.57%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.19%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.18%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.95%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.73%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	86.70%	98.10%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.55%	95.71%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.83%	92.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.61%	83.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.50%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.98%	97.31%
CHEMBL4302	P08183	P-glycoprotein 1	84.67%	92.98%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.94%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.06%	89.50%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.96%	95.00%
CHEMBL236	P41143	Delta opioid receptor	82.74%	99.35%
CHEMBL1937	Q92769	Histone deacetylase 2	82.56%	94.75%
CHEMBL268	P43235	Cathepsin K	82.11%	96.85%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.86%	96.61%
CHEMBL4444	P04070	Vitamin K-dependent protein C	81.29%	93.89%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.23%	99.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.16%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.15%	97.47%
CHEMBL1871	P10275	Androgen Receptor	81.12%	96.43%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.20%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73046732
• LOTUS: LTS0251111
• wikiData: Q105211829