[10,13-dimethyl-3-(methylamino)-17-[1-(3-propan-2-ylidenepyrrolidin-2-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

Details

• Internal ID: 5dc60ba5-39aa-4d38-a22b-8eedd3e0341b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [10,13-dimethyl-3-(methylamino)-17-[1-(3-propan-2-ylidenepyrrolidin-2-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
• SMILES (Canonical): CC(CC1C(=C(C)C)CCN1)C2CCC3C2(CCC4C3=CCC5C4(CCC(C5OC(=O)C)NC)C)C
• SMILES (Isomeric): CC(CC1C(=C(C)C)CCN1)C2CCC3C2(CCC4C3=CCC5C4(CCC(C5OC(=O)C)NC)C)C
• InChI: InChI=1S/C32H52N2O2/c1-19(2)22-14-17-34-29(22)18-20(3)24-10-11-25-23-8-9-27-30(36-21(4)35)28(33-7)13-16-32(27,6)26(23)12-15-31(24,25)5/h8,20,24-30,33-34H,9-18H2,1-7H3
• InChI Key: WYIXBFLRDRBIKC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂N₂O₂
• Molecular Weight: 496.80 g/mol
• Exact Mass: 496.40287891 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.42
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	-	0.6181	61.81%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6432	64.32%
OATP2B1 inhibitior	-	0.7123	71.23%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9180	91.80%
P-glycoprotein inhibitior	+	0.7080	70.80%
P-glycoprotein substrate	+	0.5642	56.42%
CYP3A4 substrate	+	0.6862	68.62%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.7525	75.25%
CYP3A4 inhibition	-	0.8179	81.79%
CYP2C9 inhibition	-	0.5654	56.54%
CYP2C19 inhibition	-	0.6349	63.49%
CYP2D6 inhibition	-	0.6445	64.45%
CYP1A2 inhibition	-	0.7635	76.35%
CYP2C8 inhibition	+	0.4572	45.72%
CYP inhibitory promiscuity	+	0.7617	76.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5375	53.75%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9505	95.05%
Skin irritation	-	0.6941	69.41%
Skin corrosion	-	0.9046	90.46%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8591	85.91%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6255	62.55%
skin sensitisation	-	0.8003	80.03%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6944	69.44%
Acute Oral Toxicity (c)	III	0.5893	58.93%
Estrogen receptor binding	+	0.7115	71.15%
Androgen receptor binding	+	0.5944	59.44%
Thyroid receptor binding	+	0.6477	64.77%
Glucocorticoid receptor binding	+	0.7627	76.27%
Aromatase binding	+	0.6601	66.01%
PPAR gamma	+	0.6113	61.13%
Honey bee toxicity	-	0.7323	73.23%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9605	96.05%

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	98.84%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.65%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.55%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.45%	82.69%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.86%	91.19%
CHEMBL5028	O14672	ADAM10	88.42%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.41%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.30%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	87.72%	90.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.37%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.29%	94.33%
CHEMBL1937	Q92769	Histone deacetylase 2	87.06%	94.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.47%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.44%	95.89%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.42%	91.65%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	85.83%	81.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.79%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.52%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.58%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	84.54%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.61%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.57%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.49%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.48%	91.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.58%	85.30%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.43%	98.75%
CHEMBL4072	P07858	Cathepsin B	81.40%	93.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.14%	96.38%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.05%	85.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.86%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.76%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72808192
• LOTUS: LTS0049480
• wikiData: Q105322242