N-propyl-4-(3,7,12-trihydroxy-5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide

Details

• Internal ID: fb1c2063-d6e9-4e4d-a205-be1c10260d52
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 7-hydroxysteroids
• IUPAC Name: N-propyl-4-(3,7,12-trihydroxy-5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
• InChI: InChI=1S/C28H49NO4/c1-6-14-29-23(33)9-7-8-18-10-12-27(4)24-20(15-22(32)28(18,27)5)26(3)13-11-19(30)16-25(26,2)17-21(24)31/h18-22,24,30-32H,6-17H2,1-5H3,(H,29,33)
• InChI Key: DAIDKOMWNKGKSP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₉NO₄
• Molecular Weight: 463.70 g/mol
• Exact Mass: 463.36615904 g/mol
• Topological Polar Surface Area (TPSA): 89.80 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.42
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	-	0.7535	75.35%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6447	64.47%
OATP2B1 inhibitior	-	0.5511	55.11%
OATP1B1 inhibitior	+	0.7810	78.10%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6355	63.55%
BSEP inhibitior	+	0.8091	80.91%
P-glycoprotein inhibitior	-	0.6136	61.36%
P-glycoprotein substrate	+	0.7137	71.37%
CYP3A4 substrate	+	0.7223	72.23%
CYP2C9 substrate	-	0.8101	81.01%
CYP2D6 substrate	-	0.8080	80.80%
CYP3A4 inhibition	-	0.5902	59.02%
CYP2C9 inhibition	-	0.7003	70.03%
CYP2C19 inhibition	-	0.8098	80.98%
CYP2D6 inhibition	-	0.8339	83.39%
CYP1A2 inhibition	-	0.8681	86.81%
CYP2C8 inhibition	+	0.5142	51.42%
CYP inhibitory promiscuity	-	0.6063	60.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6718	67.18%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9305	93.05%
Skin irritation	-	0.7336	73.36%
Skin corrosion	-	0.9530	95.30%
Ames mutagenesis	-	0.7248	72.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.5354	53.54%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5074	50.74%
skin sensitisation	-	0.8974	89.74%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7383	73.83%
Acute Oral Toxicity (c)	III	0.6842	68.42%
Estrogen receptor binding	+	0.6767	67.67%
Androgen receptor binding	+	0.7096	70.96%
Thyroid receptor binding	+	0.5792	57.92%
Glucocorticoid receptor binding	+	0.7206	72.06%
Aromatase binding	+	0.7047	70.47%
PPAR gamma	+	0.5532	55.32%
Honey bee toxicity	-	0.7951	79.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8808	88.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.38%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.49%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.57%	96.61%
CHEMBL299	P17252	Protein kinase C alpha	92.42%	98.03%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.63%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.39%	96.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.32%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	90.35%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.23%	91.24%
CHEMBL2581	P07339	Cathepsin D	89.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.74%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.59%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.45%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.77%	91.19%
CHEMBL2664	P23526	Adenosylhomocysteinase	87.03%	86.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.61%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.34%	95.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.61%	92.88%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.58%	96.38%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	85.49%	91.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.47%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.15%	89.05%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.12%	96.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.03%	96.67%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.90%	92.86%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.36%	99.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.26%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.25%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.06%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.88%	92.50%
CHEMBL2514	O95665	Neurotensin receptor 2	83.37%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.42%	96.90%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.28%	88.81%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	81.83%	90.48%
CHEMBL259	P32245	Melanocortin receptor 4	81.28%	95.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.08%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.06%	95.89%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.18%	96.33%

Plants that contains it

• Lycium chinense

Cross-Links

• PubChem: 53399153
• NPASS: NPC111617