Secocepharanthine

Details

• Internal ID: 5239a0a4-e9b1-496c-851a-1d238c9a186f
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 4-methoxy-3-[4-[[(5S)-4-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]benzaldehyde
• SMILES (Canonical): CN1CCC2=CC3=C(C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(C=C7CCN(C(=O)C7=C6)C)OC)OCO3
• SMILES (Isomeric): CN1CCC2=CC3=C(C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(C=C7CCN(C(=O)C7=C6)C)OC)OCO3
• InChI: InChI=1S/C37H36N2O8/c1-38-13-12-25-18-33-35(45-21-44-33)36(47-32-19-27-24(17-30(32)43-4)11-14-39(2)37(27)41)34(25)28(38)15-22-5-8-26(9-6-22)46-31-16-23(20-40)7-10-29(31)42-3/h5-10,16-20,28H,11-15,21H2,1-4H3/t28-/m0/s1
• InChI Key: ZYINZEUJUZRZKV-NDEPHWFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₆N₂O₈
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.24716611 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.23
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 89503-78-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9136	91.36%
Caco-2	-	0.6479	64.79%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5397	53.97%
OATP2B1 inhibitior	-	0.7016	70.16%
OATP1B1 inhibitior	+	0.8785	87.85%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9536	95.36%
P-glycoprotein substrate	+	0.5789	57.89%
CYP3A4 substrate	+	0.7186	71.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6655	66.55%
CYP3A4 inhibition	+	0.5237	52.37%
CYP2C9 inhibition	-	0.8130	81.30%
CYP2C19 inhibition	-	0.5414	54.14%
CYP2D6 inhibition	-	0.8990	89.90%
CYP1A2 inhibition	-	0.9262	92.62%
CYP2C8 inhibition	+	0.6545	65.45%
CYP inhibitory promiscuity	-	0.6855	68.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5889	58.89%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9341	93.41%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9520	95.20%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8733	87.33%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9064	90.64%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7133	71.33%
Acute Oral Toxicity (c)	III	0.7793	77.93%
Estrogen receptor binding	+	0.8279	82.79%
Androgen receptor binding	+	0.7001	70.01%
Thyroid receptor binding	+	0.5891	58.91%
Glucocorticoid receptor binding	+	0.8639	86.39%
Aromatase binding	+	0.6044	60.44%
PPAR gamma	+	0.7435	74.35%
Honey bee toxicity	-	0.6677	66.77%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9555	95.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.82%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.43%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.34%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.89%	86.33%
CHEMBL4208	P20618	Proteasome component C5	95.00%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.59%	93.40%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	93.88%	90.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.99%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.93%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	91.69%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.03%	95.89%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	90.39%	96.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.33%	94.00%
CHEMBL5747	Q92793	CREB-binding protein	90.07%	95.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.78%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.73%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.96%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.85%	80.78%
CHEMBL2535	P11166	Glucose transporter	86.67%	98.75%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.98%	95.53%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.67%	91.11%
CHEMBL5555	O00767	Acyl-CoA desaturase	84.88%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.84%	94.45%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	84.84%	91.43%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.83%	89.50%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.75%	96.09%
CHEMBL3474	P14555	Phospholipase A2 group IIA	82.59%	94.05%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.78%	95.17%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.70%	82.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.63%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.62%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.60%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.60%	97.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.33%	90.24%
CHEMBL261	P00915	Carbonic anhydrase I	81.12%	96.76%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.71%	98.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.66%	93.00%

Plants that contains it

• Ardisia crispa
• Doronicum grandiflorum
• Leibnitzia anandria
• Lithocarpus haipinii
• Oxytropis lanata
• Populus balsamifera
• Sphaerophysa salsula
• Stephania cephalantha
• Stephania merrillii
• Strychnos gossweileri

Cross-Links

• PubChem: 102157843
• NPASS: NPC166688
• LOTUS: LTS0169511
• wikiData: Q105386181