17-[5-[2-[4,5-Dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

Details

• Internal ID: 60a65094-a469-4b36-8332-140fc169f529
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-[5-[2-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
• SMILES (Canonical): CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)CCOC5C(C(C(CO5)O)O)OC6C(C(C(CO6)O)O)O
• SMILES (Isomeric): CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)CCOC5C(C(C(CO5)O)O)OC6C(C(C(CO6)O)O)O
• InChI: InChI=1S/C39H68O14/c1-18(2)20(10-13-50-36-33(31(47)26(44)17-52-36)53-35-32(48)30(46)25(43)16-51-35)7-6-19(3)21-14-23(41)34-37(21,4)12-9-27-38(5)11-8-22(40)29(45)28(38)24(42)15-39(27,34)49/h18-36,40-49H,6-17H2,1-5H3
• InChI Key: AVXRLJZQHTXQHK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₈O₁₄
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.46090684 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5502	55.02%
Caco-2	-	0.8782	87.82%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6839	68.39%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	+	0.8955	89.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7183	71.83%
P-glycoprotein inhibitior	+	0.7079	70.79%
P-glycoprotein substrate	+	0.6358	63.58%
CYP3A4 substrate	+	0.7372	73.72%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8283	82.83%
CYP3A4 inhibition	-	0.9664	96.64%
CYP2C9 inhibition	-	0.8939	89.39%
CYP2C19 inhibition	-	0.8838	88.38%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	-	0.9242	92.42%
CYP2C8 inhibition	+	0.5285	52.85%
CYP inhibitory promiscuity	-	0.9715	97.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6649	66.49%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9149	91.49%
Skin irritation	-	0.7020	70.20%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.6678	66.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7357	73.57%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7335	73.35%
skin sensitisation	-	0.9239	92.39%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8921	89.21%
Acute Oral Toxicity (c)	I	0.6484	64.84%
Estrogen receptor binding	+	0.7276	72.76%
Androgen receptor binding	+	0.6828	68.28%
Thyroid receptor binding	-	0.5894	58.94%
Glucocorticoid receptor binding	-	0.4843	48.43%
Aromatase binding	+	0.6479	64.79%
PPAR gamma	+	0.6905	69.05%
Honey bee toxicity	-	0.6767	67.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8643	86.43%

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	99.33%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	98.29%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.34%	96.09%
CHEMBL240	Q12809	HERG	95.09%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.05%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	92.82%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.66%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	91.17%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.75%	95.89%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	87.58%	87.16%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.54%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.96%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.03%	92.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.72%	82.69%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.48%	89.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.15%	90.71%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.07%	92.78%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.83%	94.62%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.77%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.64%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.48%	96.47%
CHEMBL4581	P52732	Kinesin-like protein 1	82.18%	93.18%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.74%	92.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.70%	85.31%
CHEMBL237	P41145	Kappa opioid receptor	81.70%	98.10%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.58%	95.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.49%	96.25%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	81.16%	87.38%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.16%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.14%	91.07%

Plants that contains it

• Aster tataricus

Cross-Links

• PubChem: 73836455
• LOTUS: LTS0011697
• wikiData: Q104919892