2-Northalmine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	c1434339-de7d-4a7e-b334-33e99105383c
Taxonomy	Lignans, neolignans and related compounds
IUPAC Name	(12S,25S)-5,20,31-trimethoxy-11-methyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol
SMILES (Canonical)	CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)O
SMILES (Isomeric)	CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)O
InChI	InChI=1S/C36H38N2O6/c1-38-14-12-25-27-20-34(42-4)35(39)36(25)44-33-19-26-23(18-31(33)41-3)11-13-37-28(26)15-22-7-10-30(40-2)32(17-22)43-24-8-5-21(6-9-24)16-29(27)38/h5-10,17-20,28-29,37,39H,11-16H2,1-4H3/t28-,29-/m0/s1
InChI Key	NHMYHHBUVRHDCG-VMPREFPWSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₆H₃₈N₂O₆
Molecular Weight	594.70 g/mol
Exact Mass	594.27298694 g/mol
Topological Polar Surface Area (TPSA)	81.70 Å²
XlogP	5.90
Atomic LogP (AlogP)	6.52
H-Bond Acceptor	8
H-Bond Donor	2
Rotatable Bonds	3

Synonyms

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(-)-2-Northalmine

101488-79-3

DTXSID60143947

Thalman-6'-ol, 6,7',12-trimethoxy-2'-methyl-

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8241	82.41%
Caco-2	-	0.5515	55.15%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6486	64.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9930	99.30%
P-glycoprotein inhibitior	+	0.9332	93.32%
P-glycoprotein substrate	+	0.7617	76.17%
CYP3A4 substrate	+	0.6859	68.59%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.7102	71.02%
CYP3A4 inhibition	-	0.9291	92.91%
CYP2C9 inhibition	-	0.9429	94.29%
CYP2C19 inhibition	-	0.9477	94.77%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.9233	92.33%
CYP2C8 inhibition	+	0.6442	64.42%
CYP inhibitory promiscuity	-	0.9848	98.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6757	67.57%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9580	95.80%
Skin irritation	-	0.7622	76.22%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9085	90.85%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8781	87.81%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8424	84.24%
Acute Oral Toxicity (c)	III	0.5914	59.14%
Estrogen receptor binding	+	0.7402	74.02%
Androgen receptor binding	+	0.6889	68.89%
Thyroid receptor binding	+	0.6489	64.89%
Glucocorticoid receptor binding	+	0.8681	86.81%
Aromatase binding	+	0.5978	59.78%
PPAR gamma	+	0.6750	67.50%
Honey bee toxicity	-	0.7133	71.33%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.6796	67.96%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.54%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.87%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.59%	94.45%
CHEMBL2056	P21728	Dopamine D1 receptor	94.16%	91.00%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.49%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.26%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.73%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	87.40%	95.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.78%	89.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.69%	91.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.47%	90.95%
CHEMBL1951	P21397	Monoamine oxidase A	84.39%	91.49%
CHEMBL4208	P20618	Proteasome component C5	84.11%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.97%	95.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.61%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.74%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.89%	90.71%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.34%	95.53%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.19%	96.39%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.70%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.01%	89.05%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.