(3R)-1-[(3S,5R,8R,9S,10R,13S,14S,16R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one

Details

• Internal ID: 72d5ae3b-cda1-42ef-82dc-984b2bfd7747
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (3R)-1-[(3S,5R,8R,9S,10R,13S,14S,16R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
• InChI: InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h16-25,32H,8-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,23-,24+,25-,28+,29-/m0/s1
• InChI Key: CZSDSCGXOOKZPH-NIPGRYHDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈N₂O₃
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.36649340 g/mol
• Topological Polar Surface Area (TPSA): 60.90 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8941	89.41%
Caco-2	-	0.6155	61.55%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7175	71.75%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.8691	86.91%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7586	75.86%
P-glycoprotein inhibitior	-	0.5190	51.90%
P-glycoprotein substrate	+	0.5509	55.09%
CYP3A4 substrate	+	0.7293	72.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3510	35.10%
CYP3A4 inhibition	-	0.5998	59.98%
CYP2C9 inhibition	-	0.7820	78.20%
CYP2C19 inhibition	-	0.7947	79.47%
CYP2D6 inhibition	-	0.8861	88.61%
CYP1A2 inhibition	-	0.8405	84.05%
CYP2C8 inhibition	-	0.9088	90.88%
CYP inhibitory promiscuity	-	0.9565	95.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6166	61.66%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9582	95.82%
Skin irritation	-	0.7695	76.95%
Skin corrosion	-	0.8908	89.08%
Ames mutagenesis	-	0.7807	78.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.5177	51.77%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5592	55.92%
skin sensitisation	-	0.8601	86.01%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8002	80.02%
Acute Oral Toxicity (c)	III	0.6131	61.31%
Estrogen receptor binding	+	0.7536	75.36%
Androgen receptor binding	+	0.7049	70.49%
Thyroid receptor binding	+	0.5785	57.85%
Glucocorticoid receptor binding	+	0.6561	65.61%
Aromatase binding	+	0.5952	59.52%
PPAR gamma	+	0.5336	53.36%
Honey bee toxicity	-	0.7220	72.20%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7289	72.89%

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	98.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL1871	P10275	Androgen Receptor	95.52%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.15%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.62%	96.38%
CHEMBL204	P00734	Thrombin	92.74%	96.01%
CHEMBL221	P23219	Cyclooxygenase-1	92.25%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.41%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.38%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.28%	93.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.78%	91.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.78%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	89.81%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.87%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.73%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.20%	100.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.45%	98.77%
CHEMBL238	Q01959	Dopamine transporter	85.48%	95.88%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.47%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.39%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.06%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.85%	90.08%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.21%	94.78%
CHEMBL340	P08684	Cytochrome P450 3A4	83.51%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.21%	97.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.91%	96.03%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.68%	93.03%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.64%	98.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.29%	89.00%

Plants that contains it

• Pachysandra procumbens

Cross-Links

• PubChem: 15462671
• LOTUS: LTS0079424
• wikiData: Q104973115