2'-Nortiliacorinine

Details

• Internal ID: 012ec28a-7cd2-4304-8e40-34ac9f42af5d
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8S,21S)-16,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol
• SMILES (Canonical): CN1CCC2=CC(=C3C4=C2C1CC5=CC(=C(C=C5)OC)C6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7)O4)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC(=C(C=C5)OC)C6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC
• InChI: InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1
• InChI Key: DOUULZLWVARYRD-SVBPBHIXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₄N₂O₅
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24677219 g/mol
• Topological Polar Surface Area (TPSA): 72.40 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.49
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL2017490

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8231	82.31%
Caco-2	+	0.5532	55.32%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.7051	70.51%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9857	98.57%
P-glycoprotein inhibitior	+	0.9484	94.84%
P-glycoprotein substrate	+	0.6912	69.12%
CYP3A4 substrate	+	0.6963	69.63%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.7102	71.02%
CYP3A4 inhibition	-	0.9675	96.75%
CYP2C9 inhibition	-	0.9467	94.67%
CYP2C19 inhibition	-	0.9445	94.45%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.9299	92.99%
CYP2C8 inhibition	+	0.5427	54.27%
CYP inhibitory promiscuity	-	0.9863	98.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6734	67.34%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9639	96.39%
Skin irritation	-	0.7656	76.56%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8598	85.98%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8736	87.36%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7753	77.53%
Acute Oral Toxicity (c)	III	0.6042	60.42%
Estrogen receptor binding	+	0.7695	76.95%
Androgen receptor binding	+	0.7449	74.49%
Thyroid receptor binding	+	0.6342	63.42%
Glucocorticoid receptor binding	+	0.8367	83.67%
Aromatase binding	+	0.5752	57.52%
PPAR gamma	+	0.6361	63.61%
Honey bee toxicity	-	0.7782	77.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.4418	44.18%

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	99.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.29%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	95.11%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	94.22%	91.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.16%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.15%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.25%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.13%	95.89%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.45%	90.95%
CHEMBL2535	P11166	Glucose transporter	88.06%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.59%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.33%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.06%	93.40%
CHEMBL4208	P20618	Proteasome component C5	86.00%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.99%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.81%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.01%	94.45%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.60%	80.78%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.43%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.00%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.78%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.67%	89.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.25%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.10%	93.99%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.95%	95.53%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.34%	96.86%

Plants that contains it

• Tiliacora acuminata
• Tiliacora triandra

Cross-Links

• PubChem: 14527219
• NPASS: NPC256124
• LOTUS: LTS0243879
• wikiData: Q104986268