Ss-ergokryptam

Details

• Internal ID: 5c7ea744-a0d3-46f4-9242-d011135e4f0f
• Taxonomy: Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptams
• IUPAC Name: (9R)-N-[(2R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES (Canonical): CCC(C)C1C(=O)N2CCCC2C(=O)N1C(=O)C(C(C)C)NC(=O)C3CN(C4CC5=CNC6=CC=CC(=C56)C4=C3)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1C(=O)[C@@H](C(C)C)NC(=O)[C@H]3CN(C4CC5=CNC6=CC=CC(=C56)C4=C3)C
• InChI: InChI=1S/C32H41N5O4/c1-6-18(4)28-32(41)36-12-8-11-24(36)30(39)37(28)31(40)27(17(2)3)34-29(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-25(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27-28,33H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25?,27+,28-/m0/s1
• InChI Key: HKVSEIVDIONNKB-YIKRPKMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₁N₅O₄
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.31585481 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	-	0.7697	76.97%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6096	60.96%
OATP2B1 inhibitior	-	0.5672	56.72%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	+	0.7056	70.56%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9499	94.99%
P-glycoprotein inhibitior	+	0.7911	79.11%
P-glycoprotein substrate	+	0.8511	85.11%
CYP3A4 substrate	+	0.7735	77.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7366	73.66%
CYP3A4 inhibition	-	0.6401	64.01%
CYP2C9 inhibition	-	0.8522	85.22%
CYP2C19 inhibition	-	0.8871	88.71%
CYP2D6 inhibition	-	0.8972	89.72%
CYP1A2 inhibition	-	0.6458	64.58%
CYP2C8 inhibition	+	0.4839	48.39%
CYP inhibitory promiscuity	-	0.8269	82.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9511	95.11%
Skin irritation	-	0.7712	77.12%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8513	85.13%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8846	88.46%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8699	86.99%
Acute Oral Toxicity (c)	III	0.6166	61.66%
Estrogen receptor binding	+	0.8352	83.52%
Androgen receptor binding	+	0.7129	71.29%
Thyroid receptor binding	+	0.5698	56.98%
Glucocorticoid receptor binding	+	0.7327	73.27%
Aromatase binding	+	0.6541	65.41%
PPAR gamma	+	0.7467	74.67%
Honey bee toxicity	-	0.8074	80.74%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9661	96.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.99%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.44%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.67%	93.03%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.92%	96.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.44%	95.89%
CHEMBL2535	P11166	Glucose transporter	92.75%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.38%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.38%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.77%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.56%	98.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.45%	89.62%
CHEMBL217	P14416	Dopamine D2 receptor	91.24%	95.62%
CHEMBL3837	P07711	Cathepsin L	91.23%	96.61%
CHEMBL4072	P07858	Cathepsin B	91.22%	93.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.08%	90.08%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.98%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.81%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.65%	89.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	90.30%	97.56%
CHEMBL255	P29275	Adenosine A2b receptor	89.68%	98.59%
CHEMBL228	P31645	Serotonin transporter	89.61%	95.51%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.39%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.38%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.88%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.79%	98.05%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.22%	97.64%
CHEMBL3691	Q13822	Autotaxin	87.11%	96.39%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.66%	88.56%
CHEMBL3524	P56524	Histone deacetylase 4	84.20%	92.97%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.13%	94.66%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.85%	99.18%
CHEMBL1951	P21397	Monoamine oxidase A	83.19%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.25%	100.00%
CHEMBL4805	Q99572	P2X purinoceptor 7	81.19%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.94%	99.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.22%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.21%	90.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.20%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.00%	89.50%

Plants that contains it

• Incarvillea sinensis

Cross-Links

• PubChem: 139588243
• LOTUS: LTS0221544
• wikiData: Q105291341