17-[5-[2-[5-(3,5-Dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-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-3,4,6,8,15,16-hexol

Details

• Internal ID: 8b97fc3b-65a1-46b6-afe7-2d083e3129c4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-[5-[2-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-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-3,4,6,8,15,16-hexol
• SMILES (Canonical): CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)O)CCOC5C(C(C(CO5)OC6C(C(C(CO6)O)OC)O)OC)O
• SMILES (Isomeric): CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)O)CCOC5C(C(C(CO5)OC6C(C(C(CO6)O)OC)O)OC)O
• InChI: InChI=1S/C41H72O15/c1-19(2)21(12-15-53-37-33(49)35(52-7)25(18-55-37)56-38-32(48)34(51-6)24(44)17-54-38)9-8-20(3)27-30(46)31(47)36-40(27,5)14-11-26-39(4)13-10-22(42)29(45)28(39)23(43)16-41(26,36)50/h19-38,42-50H,8-18H2,1-7H3
• InChI Key: DRJJJEYUUYIDOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₂O₁₅
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.48712159 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.31
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4763	47.63%
Caco-2	-	0.8777	87.77%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6679	66.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8645	86.45%
OATP1B3 inhibitior	+	0.8950	89.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4654	46.54%
P-glycoprotein inhibitior	+	0.7317	73.17%
P-glycoprotein substrate	+	0.6948	69.48%
CYP3A4 substrate	+	0.7395	73.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8358	83.58%
CYP3A4 inhibition	-	0.9680	96.80%
CYP2C9 inhibition	-	0.8790	87.90%
CYP2C19 inhibition	-	0.8772	87.72%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9223	92.23%
CYP2C8 inhibition	+	0.5967	59.67%
CYP inhibitory promiscuity	-	0.9740	97.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9111	91.11%
Skin irritation	-	0.7287	72.87%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	-	0.6578	65.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6950	69.50%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6436	64.36%
skin sensitisation	-	0.9169	91.69%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8742	87.42%
Acute Oral Toxicity (c)	I	0.5746	57.46%
Estrogen receptor binding	+	0.7735	77.35%
Androgen receptor binding	+	0.6805	68.05%
Thyroid receptor binding	-	0.5742	57.42%
Glucocorticoid receptor binding	+	0.6016	60.16%
Aromatase binding	+	0.6422	64.22%
PPAR gamma	+	0.7210	72.10%
Honey bee toxicity	-	0.7120	71.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7639	76.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL204	P00734	Thrombin	97.30%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.73%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.04%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.24%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	92.34%	92.88%
CHEMBL4302	P08183	P-glycoprotein 1	91.91%	92.98%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.23%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.54%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	90.44%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.03%	91.07%
CHEMBL220	P22303	Acetylcholinesterase	89.37%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.91%	95.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.73%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.16%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.41%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.13%	92.62%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	85.07%	87.38%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.73%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	84.31%	95.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.22%	87.16%
CHEMBL4581	P52732	Kinesin-like protein 1	84.01%	93.18%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.64%	89.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.46%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.72%	92.78%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.95%	91.24%
CHEMBL3820	P35557	Hexokinase type IV	81.68%	91.96%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.65%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.56%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.41%	95.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.18%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	80.75%	94.75%
CHEMBL1914	P06276	Butyrylcholinesterase	80.45%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.08%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73838123
• LOTUS: LTS0208640
• wikiData: Q104987442