N2-Methyltetrandrine

Details

• Internal ID: a8031e38-26be-4815-947f-2663f0dde764
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1S,14S)-9,20,21,25-tetramethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)OC)OC)OC
• InChI: InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-34-20-25(10-13-32(34)42-4)19-31-37-27(15-17-41(31,2)3)22-36(44-6)38(45-7)39(37)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31-/m0/s1
• InChI Key: VCYHETOWRGYJEE-CONSDPRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₅N₂O₆+
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.32776216 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 7.31
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9247	92.47%
Caco-2	+	0.5911	59.11%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5118	51.18%
OATP2B1 inhibitior	-	0.7142	71.42%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	+	0.6200	62.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9974	99.74%
P-glycoprotein inhibitior	+	0.9459	94.59%
P-glycoprotein substrate	+	0.6092	60.92%
CYP3A4 substrate	+	0.6913	69.13%
CYP2C9 substrate	+	0.7929	79.29%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.8976	89.76%
CYP2C9 inhibition	-	0.9626	96.26%
CYP2C19 inhibition	-	0.9468	94.68%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	-	0.9391	93.91%
CYP2C8 inhibition	+	0.6481	64.81%
CYP inhibitory promiscuity	-	0.9760	97.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6112	61.12%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9357	93.57%
Skin irritation	-	0.7912	79.12%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	+	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9463	94.63%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.8691	86.91%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8466	84.66%
Acute Oral Toxicity (c)	III	0.7041	70.41%
Estrogen receptor binding	+	0.6156	61.56%
Androgen receptor binding	+	0.7588	75.88%
Thyroid receptor binding	+	0.7153	71.53%
Glucocorticoid receptor binding	+	0.8873	88.73%
Aromatase binding	+	0.6354	63.54%
PPAR gamma	-	0.5123	51.23%
Honey bee toxicity	-	0.6845	68.45%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8973	89.73%

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	99.53%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.67%	93.99%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	96.86%	97.31%
CHEMBL2056	P21728	Dopamine D1 receptor	93.58%	91.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.22%	89.62%
CHEMBL217	P14416	Dopamine D2 receptor	91.77%	95.62%
CHEMBL5747	Q92793	CREB-binding protein	89.58%	95.12%
CHEMBL4302	P08183	P-glycoprotein 1	88.93%	92.98%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.92%	93.40%
CHEMBL2535	P11166	Glucose transporter	88.48%	98.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.44%	95.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.93%	85.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.92%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.92%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.73%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL261	P00915	Carbonic anhydrase I	86.61%	96.76%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	85.69%	92.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.29%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.62%	100.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	84.17%	96.86%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.70%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.10%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.72%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.25%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.23%	91.03%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.19%	90.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.05%	82.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.71%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.17%	92.94%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.08%	96.69%

Plants that contains it

• Anaxagorea luzonensis
• Argyreia nervosa
• Bupleurum scorzonerifolium
• Carapichea ipecacuanha
• Croton regelianus
• Elettaria cardamomum
• Erythrina chiriquensis
• Lathyrus aphaca
• Melianthus major
• Orobanche arenaria
• Phoradendron reichenbachianum
• Stephania tetrandra

Cross-Links

• PubChem: 14753654
• NPASS: NPC30101
• LOTUS: LTS0246384
• wikiData: Q105284024