Secamine

Details

• Internal ID: 9824a24f-46bb-4043-9928-0861dd50fc2f
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
• IUPAC Name: dimethyl (6R,9R)-10-[2-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-6-[3-[2-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1H-indol-2-yl]-8,9-dihydro-7H-pyrido[1,2-a]indole-6,9-dicarboxylate
• InChI: InChI=1S/C42H52N4O4/c1-5-29-13-11-23-44(27-29)25-20-33-32-16-8-10-18-37(32)46-38(33)35(40(47)49-3)19-22-42(46,41(48)50-4)39-34(31-15-7-9-17-36(31)43-39)21-26-45-24-12-14-30(6-2)28-45/h7-10,13-18,35,43H,5-6,11-12,19-28H2,1-4H3/t35-,42-/m1/s1
• InChI Key: ZSSUKQHPALINBY-KKMSLZIYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₂N₄O₄
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.39885615 g/mol
• Topological Polar Surface Area (TPSA): 79.80 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 7.26
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9596	95.96%
Caco-2	-	0.7666	76.66%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7794	77.94%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.8746	87.46%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.6437	64.37%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9016	90.16%
P-glycoprotein substrate	+	0.8497	84.97%
CYP3A4 substrate	+	0.7263	72.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6669	66.69%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.6570	65.70%
CYP2C19 inhibition	+	0.5117	51.17%
CYP2D6 inhibition	-	0.7498	74.98%
CYP1A2 inhibition	-	0.5071	50.71%
CYP2C8 inhibition	+	0.7225	72.25%
CYP inhibitory promiscuity	+	0.7612	76.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6730	67.30%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9316	93.16%
Skin irritation	-	0.7858	78.58%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8605	86.05%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5166	51.66%
skin sensitisation	-	0.8717	87.17%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.9225	92.25%
Acute Oral Toxicity (c)	III	0.6649	66.49%
Estrogen receptor binding	+	0.8321	83.21%
Androgen receptor binding	+	0.7369	73.69%
Thyroid receptor binding	+	0.6668	66.68%
Glucocorticoid receptor binding	+	0.7799	77.99%
Aromatase binding	+	0.5900	59.00%
PPAR gamma	+	0.6575	65.75%
Honey bee toxicity	-	0.7363	73.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.94%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.74%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.57%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	99.05%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.25%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.44%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.31%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.82%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.39%	95.56%
CHEMBL4072	P07858	Cathepsin B	93.54%	93.67%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.50%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.84%	94.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.96%	96.61%
CHEMBL228	P31645	Serotonin transporter	88.93%	95.51%
CHEMBL4208	P20618	Proteasome component C5	87.72%	90.00%
CHEMBL5028	O14672	ADAM10	87.23%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.16%	92.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.61%	91.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.71%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.23%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.67%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.52%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.29%	99.23%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.24%	94.66%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.84%	89.62%
CHEMBL2535	P11166	Glucose transporter	81.76%	98.75%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.57%	90.71%
CHEMBL233	P35372	Mu opioid receptor	81.33%	97.93%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.10%	100.00%

Plants that contains it

• Rhazya stricta

Cross-Links

• PubChem: 102276348
• LOTUS: LTS0086879
• wikiData: Q105382688