[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(2-methylbut-2-enoylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

Details

• Internal ID: e3ff37b6-f633-46fe-81c6-e63e1ca1ddc5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
• IUPAC Name: [17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(2-methylbut-2-enoylamino)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
• SMILES (Canonical): CC=C(C)C(=O)NC1=CCC2(C(C1OC(=O)C)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C
• SMILES (Isomeric): CC=C(C)C(=O)NC1=CCC2(C(C1OC(=O)C)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C
• InChI: InChI=1S/C30H48N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,15,19,21-25,27H,10-14,16-17H2,1-8H3,(H,31,34)
• InChI Key: JQHRCCJAHRMCPT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈N₂O₃
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.36649340 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.71
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9713	97.13%
Caco-2	-	0.6920	69.20%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7090	70.90%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8784	87.84%
OATP1B3 inhibitior	+	0.9222	92.22%
MATE1 inhibitior	+	0.5128	51.28%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9688	96.88%
P-glycoprotein inhibitior	+	0.7752	77.52%
P-glycoprotein substrate	-	0.6022	60.22%
CYP3A4 substrate	+	0.7391	73.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8206	82.06%
CYP3A4 inhibition	-	0.5318	53.18%
CYP2C9 inhibition	+	0.5221	52.21%
CYP2C19 inhibition	-	0.5274	52.74%
CYP2D6 inhibition	-	0.8938	89.38%
CYP1A2 inhibition	-	0.6650	66.50%
CYP2C8 inhibition	-	0.6689	66.89%
CYP inhibitory promiscuity	+	0.6655	66.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9520	95.20%
Carcinogenicity (trinary)	Non-required	0.5766	57.66%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9517	95.17%
Skin irritation	-	0.7476	74.76%
Skin corrosion	-	0.9150	91.50%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8588	85.88%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6660	66.60%
skin sensitisation	-	0.8417	84.17%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7663	76.63%
Acute Oral Toxicity (c)	III	0.5766	57.66%
Estrogen receptor binding	+	0.8127	81.27%
Androgen receptor binding	+	0.7589	75.89%
Thyroid receptor binding	+	0.5613	56.13%
Glucocorticoid receptor binding	+	0.7275	72.75%
Aromatase binding	+	0.7098	70.98%
PPAR gamma	+	0.6749	67.49%
Honey bee toxicity	-	0.6823	68.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	98.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.51%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.74%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.36%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	89.63%	90.17%
CHEMBL1871	P10275	Androgen Receptor	88.27%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	86.96%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.93%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.56%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.53%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.16%	89.00%
CHEMBL5028	O14672	ADAM10	84.69%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.38%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.09%	98.75%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.12%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.20%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.05%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.70%	93.00%

Plants that contains it

• Pachysandra axillaris

Cross-Links

• PubChem: 162857106
• LOTUS: LTS0192861
• wikiData: Q105133476