2-[[8-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Details

• Internal ID: 00c935a2-5854-44d1-be0d-8b06fd210534
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: 2-[[8-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• InChI: InChI=1S/C40H55N3O10/c1-24(44)52-32-20-40(50)30-12-11-26-18-28(14-16-38(26,2)29(30)15-17-39(40,3)36(32)25-10-13-34(46)51-22-25)53-35(47)9-7-5-4-6-8-33(45)43-31(37(48)49)19-27-21-41-23-42-27/h10,13,21-23,26,28-32,36,50H,4-9,11-12,14-20H2,1-3H3,(H,41,42)(H,43,45)(H,48,49)
• InChI Key: WANWQPCJXGSVEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₅N₃O₁₀
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.38874496 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8844	88.44%
Caco-2	-	0.8555	85.55%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5501	55.01%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.7659	76.59%
OATP1B3 inhibitior	+	0.9216	92.16%
MATE1 inhibitior	-	0.8655	86.55%
OCT2 inhibitior	-	0.8171	81.71%
BSEP inhibitior	+	0.9650	96.50%
P-glycoprotein inhibitior	+	0.7622	76.22%
P-glycoprotein substrate	+	0.6969	69.69%
CYP3A4 substrate	+	0.7535	75.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8820	88.20%
CYP3A4 inhibition	-	0.5801	58.01%
CYP2C9 inhibition	-	0.7758	77.58%
CYP2C19 inhibition	-	0.7680	76.80%
CYP2D6 inhibition	-	0.8672	86.72%
CYP1A2 inhibition	-	0.8363	83.63%
CYP2C8 inhibition	+	0.7992	79.92%
CYP inhibitory promiscuity	+	0.5289	52.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6276	62.76%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9123	91.23%
Skin irritation	-	0.7804	78.04%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.6249	62.49%
skin sensitisation	-	0.8778	87.78%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8253	82.53%
Acute Oral Toxicity (c)	III	0.5554	55.54%
Estrogen receptor binding	+	0.8235	82.35%
Androgen receptor binding	+	0.7560	75.60%
Thyroid receptor binding	+	0.5384	53.84%
Glucocorticoid receptor binding	+	0.6780	67.80%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.6975	69.75%
Honey bee toxicity	-	0.6814	68.14%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6450	64.50%
Fish aquatic toxicity	+	0.9452	94.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.57%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.51%	97.09%
CHEMBL2581	P07339	Cathepsin D	96.44%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.91%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.06%	99.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.08%	88.42%
CHEMBL4302	P08183	P-glycoprotein 1	90.81%	92.98%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.74%	97.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	90.52%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.65%	96.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.19%	85.14%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.11%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.94%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.59%	94.62%
CHEMBL5255	O00206	Toll-like receptor 4	88.42%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.03%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.74%	85.31%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.63%	89.44%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.85%	85.49%
CHEMBL3524	P56524	Histone deacetylase 4	85.75%	92.97%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.20%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.98%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.86%	98.33%
CHEMBL5028	O14672	ADAM10	84.83%	97.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.70%	96.25%
CHEMBL221	P23219	Cyclooxygenase-1	83.38%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.35%	91.19%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.97%	95.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.01%	95.00%
CHEMBL1829	O15379	Histone deacetylase 3	81.55%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.07%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.87%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.75%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	80.68%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.15%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73834938
• LOTUS: LTS0261277
• wikiData: Q104402999