[3-(7-Acetyloxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate

Details

• Internal ID: 56d30f14-6e4c-4942-a3dd-8ca1b49f15e1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
• IUPAC Name: [3-(7-acetyloxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)C)C(CC5(C(O5)(C)C)C)OC(=O)C6=CN=CC=C6
• SMILES (Isomeric): CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)C)C(CC5(C(O5)(C)C)C)OC(=O)C6=CN=CC=C6
• InChI: InChI=1S/C36H47NO6/c1-21(30(19-36(7)33(3,4)43-36)42-32(40)23-9-8-16-37-20-23)26-10-11-27-31-28(13-15-35(26,27)6)34(5)14-12-25(39)17-24(34)18-29(31)41-22(2)38/h8-9,12,14,16-17,20-21,26-31H,10-11,13,15,18-19H2,1-7H3
• InChI Key: GZVZOUGSJKYDIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₇NO₆
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.34033822 g/mol
• Topological Polar Surface Area (TPSA): 95.10 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.67
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	-	0.7815	78.15%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7659	76.59%
OATP2B1 inhibitior	-	0.7193	71.93%
OATP1B1 inhibitior	+	0.8252	82.52%
OATP1B3 inhibitior	+	0.8881	88.81%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9945	99.45%
P-glycoprotein inhibitior	+	0.8828	88.28%
P-glycoprotein substrate	+	0.5829	58.29%
CYP3A4 substrate	+	0.7262	72.62%
CYP2C9 substrate	-	0.8165	81.65%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	+	0.6181	61.81%
CYP2C9 inhibition	-	0.7945	79.45%
CYP2C19 inhibition	-	0.7769	77.69%
CYP2D6 inhibition	-	0.8972	89.72%
CYP1A2 inhibition	-	0.5627	56.27%
CYP2C8 inhibition	+	0.8544	85.44%
CYP inhibitory promiscuity	-	0.5128	51.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5778	57.78%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9334	93.34%
Skin irritation	-	0.6930	69.30%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.5427	54.27%
Human Ether-a-go-go-Related Gene inhibition	+	0.8821	88.21%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5584	55.84%
skin sensitisation	-	0.7828	78.28%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7420	74.20%
Acute Oral Toxicity (c)	III	0.5285	52.85%
Estrogen receptor binding	+	0.8080	80.80%
Androgen receptor binding	+	0.7682	76.82%
Thyroid receptor binding	+	0.6189	61.89%
Glucocorticoid receptor binding	+	0.7915	79.15%
Aromatase binding	+	0.7154	71.54%
PPAR gamma	+	0.7225	72.25%
Honey bee toxicity	-	0.7391	73.91%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	+	0.9884	98.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.61%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.29%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	96.14%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.39%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	93.37%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.25%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.57%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	92.39%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.70%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.26%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.19%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.97%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.83%	85.30%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.52%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.62%	89.00%
CHEMBL3524	P56524	Histone deacetylase 4	84.35%	92.97%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.21%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.79%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.30%	93.04%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.12%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.25%	95.89%
CHEMBL5028	O14672	ADAM10	81.98%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.20%	91.07%
CHEMBL255	P29275	Adenosine A2b receptor	80.03%	98.59%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 162986748
• LOTUS: LTS0001358
• wikiData: Q105024672