N-Formylchonemorphine

Details

• Internal ID: 6ee68b80-3040-4541-b36c-ab9477a95920
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]formamide
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC=O)C)C)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC=O)C)C)N(C)C
• InChI: InChI=1S/C24H42N2O/c1-16(26(4)5)20-8-9-21-19-7-6-17-14-18(25-15-27)10-12-23(17,2)22(19)11-13-24(20,21)3/h15-22H,6-14H2,1-5H3,(H,25,27)/t16-,17-,18-,19-,20+,21-,22-,23-,24+/m0/s1
• InChI Key: ZROQUMPZTDXHBC-NLGFINLOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂N₂O
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.329713967 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.71
• H-Bond Acceptor: 2
• 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	+	0.9894	98.94%
Caco-2	-	0.6165	61.65%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.6877	68.77%
OATP2B1 inhibitior	-	0.5865	58.65%
OATP1B1 inhibitior	+	0.8236	82.36%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8026	80.26%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7997	79.97%
P-glycoprotein inhibitior	-	0.6353	63.53%
P-glycoprotein substrate	-	0.5323	53.23%
CYP3A4 substrate	+	0.7120	71.20%
CYP2C9 substrate	-	0.6198	61.98%
CYP2D6 substrate	+	0.3564	35.64%
CYP3A4 inhibition	-	0.7401	74.01%
CYP2C9 inhibition	-	0.7356	73.56%
CYP2C19 inhibition	-	0.7469	74.69%
CYP2D6 inhibition	-	0.8634	86.34%
CYP1A2 inhibition	-	0.8814	88.14%
CYP2C8 inhibition	-	0.8753	87.53%
CYP inhibitory promiscuity	-	0.6824	68.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.9712	97.12%
Eye irritation	-	0.9669	96.69%
Skin irritation	-	0.6935	69.35%
Skin corrosion	-	0.6944	69.44%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3842	38.42%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6966	69.66%
skin sensitisation	-	0.8373	83.73%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7389	73.89%
Acute Oral Toxicity (c)	III	0.6881	68.81%
Estrogen receptor binding	+	0.9075	90.75%
Androgen receptor binding	+	0.7999	79.99%
Thyroid receptor binding	+	0.7141	71.41%
Glucocorticoid receptor binding	+	0.7381	73.81%
Aromatase binding	+	0.7215	72.15%
PPAR gamma	+	0.6630	66.30%
Honey bee toxicity	-	0.5284	52.84%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9667	96.67%

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	94.82%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.59%	85.31%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.02%	96.38%
CHEMBL1871	P10275	Androgen Receptor	90.65%	96.43%
CHEMBL237	P41145	Kappa opioid receptor	90.41%	98.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.37%	96.77%
CHEMBL3837	P07711	Cathepsin L	90.21%	96.61%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.91%	91.03%
CHEMBL204	P00734	Thrombin	89.45%	96.01%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.02%	95.71%
CHEMBL233	P35372	Mu opioid receptor	88.00%	97.93%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.51%	85.30%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.50%	97.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.42%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.23%	90.17%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.13%	95.69%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	86.40%	80.96%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.35%	96.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.21%	98.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.69%	93.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	85.35%	88.81%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.22%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.10%	90.71%
CHEMBL238	Q01959	Dopamine transporter	84.45%	95.88%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	84.33%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.00%	95.93%
CHEMBL268	P43235	Cathepsin K	83.93%	96.85%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.88%	85.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.77%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.75%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.05%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.01%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.90%	82.69%
CHEMBL236	P41143	Delta opioid receptor	82.64%	99.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.10%	95.89%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.65%	99.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.52%	95.36%
CHEMBL340	P08684	Cytochrome P450 3A4	81.45%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.34%	97.09%
CHEMBL2801	Q13557	CaM kinase II delta	80.60%	84.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.52%	97.14%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.17%	99.17%

Plants that contains it

• Alpinia galanga
• Ampelopsis japonica
• Cneorum pulverulentum
• Sarcococca hookeriana
• Sarcococca saligna

Cross-Links

• PubChem: 101938440
• NPASS: NPC55940
• LOTUS: LTS0073044
• wikiData: Q104888525