Maroumin

Details

• Internal ID: 8e6e4158-7ec2-4ff0-a676-79a97b4984ca
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 3-[4-[[(1R)-6-hydroxy-7-methoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde
• SMILES (Canonical): CN1CCC2=CC(=C(C(=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)O
• SMILES (Isomeric): CN1CCC2=CC(=C(C(=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)O
• InChI: InChI=1S/C37H38N2O8/c1-38-14-13-25-18-29(41)35(45-5)36(47-33-20-27-24(19-31(33)44-4)12-15-39(2)37(27)42)34(25)28(38)16-22-6-9-26(10-7-22)46-32-17-23(21-40)8-11-30(32)43-3/h6-11,17-21,28,41H,12-16H2,1-5H3/t28-/m1/s1
• InChI Key: DRYXBNXLNOYDPB-MUUNZHRXSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈N₂O₈
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.26281617 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.21
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7174	71.74%
Caco-2	-	0.7245	72.45%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7985	79.85%
OATP2B1 inhibitior	-	0.5641	56.41%
OATP1B1 inhibitior	+	0.8733	87.33%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9951	99.51%
P-glycoprotein inhibitior	+	0.9375	93.75%
P-glycoprotein substrate	+	0.5706	57.06%
CYP3A4 substrate	+	0.7159	71.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4000	40.00%
CYP3A4 inhibition	-	0.8034	80.34%
CYP2C9 inhibition	-	0.9694	96.94%
CYP2C19 inhibition	-	0.9337	93.37%
CYP2D6 inhibition	-	0.9779	97.79%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.6991	69.91%
CYP inhibitory promiscuity	-	0.9542	95.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6476	64.76%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9290	92.90%
Skin irritation	-	0.8039	80.39%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7796	77.96%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.9217	92.17%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8810	88.10%
Acute Oral Toxicity (c)	III	0.7851	78.51%
Estrogen receptor binding	+	0.8307	83.07%
Androgen receptor binding	+	0.6787	67.87%
Thyroid receptor binding	+	0.5854	58.54%
Glucocorticoid receptor binding	+	0.8540	85.40%
Aromatase binding	+	0.5764	57.64%
PPAR gamma	+	0.7160	71.60%
Honey bee toxicity	-	0.7490	74.90%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8727	87.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.22%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.50%	95.56%
CHEMBL4208	P20618	Proteasome component C5	96.63%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.25%	93.40%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.14%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.90%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.39%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.25%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL2535	P11166	Glucose transporter	91.56%	98.75%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	91.19%	80.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.08%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.86%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.23%	91.03%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.75%	90.95%
CHEMBL261	P00915	Carbonic anhydrase I	86.25%	96.76%
CHEMBL5747	Q92793	CREB-binding protein	85.44%	95.12%
CHEMBL4040	P28482	MAP kinase ERK2	85.34%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.44%	97.09%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.94%	94.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	83.94%	96.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.82%	91.07%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.62%	90.24%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.41%	95.53%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.82%	95.78%
CHEMBL2056	P21728	Dopamine D1 receptor	81.69%	91.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.65%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.44%	90.71%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.89%	91.79%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.67%	94.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.64%	89.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.05%	97.50%

Plants that contains it

• Gyrocarpus americanus

Cross-Links

• PubChem: 13994703
• LOTUS: LTS0200203
• wikiData: Q104987719