6-[[17-(5-Ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 3533f231-d456-4182-a02d-09adaabe90cf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
• IUPAC Name: 6-[[17-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CCC(C(C)C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O
• SMILES (Isomeric): CCC(C(C)C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O
• InChI: InChI=1S/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25,27-28,31-36,38-39,42,44-45,47-50H,7-16H2,1-6H3,(H,51,52)
• InChI Key: QPUIFPMHOWTNLK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₅
• Molecular Weight: 796.90 g/mol
• Exact Mass: 796.42452133 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8644	86.44%
Caco-2	-	0.8808	88.08%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8548	85.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8265	82.65%
OATP1B3 inhibitior	+	0.8029	80.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5526	55.26%
BSEP inhibitior	+	0.7254	72.54%
P-glycoprotein inhibitior	+	0.7229	72.29%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7405	74.05%
CYP2C9 substrate	-	0.7964	79.64%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.7654	76.54%
CYP2C9 inhibition	-	0.7696	76.96%
CYP2C19 inhibition	-	0.8962	89.62%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.8836	88.36%
CYP2C8 inhibition	+	0.6922	69.22%
CYP inhibitory promiscuity	-	0.8556	85.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6461	64.61%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9125	91.25%
Skin irritation	-	0.5120	51.20%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.7915	79.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.7236	72.36%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6908	69.08%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8716	87.16%
Acute Oral Toxicity (c)	III	0.6358	63.58%
Estrogen receptor binding	+	0.8449	84.49%
Androgen receptor binding	+	0.7614	76.14%
Thyroid receptor binding	-	0.6015	60.15%
Glucocorticoid receptor binding	+	0.6714	67.14%
Aromatase binding	+	0.6745	67.45%
PPAR gamma	+	0.7311	73.11%
Honey bee toxicity	-	0.6691	66.91%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9852	98.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.97%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.95%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.39%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.17%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.58%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.21%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	87.63%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	87.59%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.42%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.42%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.91%	94.75%
CHEMBL220	P22303	Acetylcholinesterase	85.61%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.39%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.15%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	84.11%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.04%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.37%	97.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.94%	82.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.88%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.09%	96.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.68%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.67%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.47%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.22%	98.46%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.01%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.06%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74946454
• LOTUS: LTS0181974
• wikiData: Q105225605