(1S,17S)-23,24,28-trimethoxy-18,33-dimethyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.23,6.18,15.117,21.09,13.030,34.025,36]nonatriaconta-3(39),4,6(38),8(37),9(13),14,21,23,25(36),27,29,34-dodecaene

Details

• Internal ID: e0b7e54b-1695-47c2-a800-0b24167ed342
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1S,17S)-23,24,28-trimethoxy-18,33-dimethyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.23,6.18,15.117,21.09,13.030,34.025,36]nonatriaconta-3(39),4,6(38),8(37),9(13),14,21,23,25(36),27,29,34-dodecaene
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=CC(=CC6=C5OCO6)CC7C8=C(O3)C(=C(C=C8CCN7C)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=CC(=CC6=C5OCO6)C[C@H]7C8=C(O3)C(=C(C=C8CCN7C)OC)OC)OC
• InChI: InChI=1S/C38H40N2O7/c1-39-12-10-24-18-30(41-3)31-20-27(24)28(39)14-22-6-8-26(9-7-22)46-34-17-23(16-33-36(34)45-21-44-33)15-29-35-25(11-13-40(29)2)19-32(42-4)37(43-5)38(35)47-31/h6-9,16-20,28-29H,10-15,21H2,1-5H3/t28-,29-/m0/s1
• InChI Key: ABNXNHKPUGFTDJ-VMPREFPWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₀N₂O₇
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.28355162 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.88
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEMBL2063762

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	+	0.7690	76.90%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Lysosomes	0.4625	46.25%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9967	99.67%
P-glycoprotein inhibitior	+	0.9550	95.50%
P-glycoprotein substrate	+	0.5294	52.94%
CYP3A4 substrate	+	0.6785	67.85%
CYP2C9 substrate	-	0.6090	60.90%
CYP2D6 substrate	+	0.6093	60.93%
CYP3A4 inhibition	-	0.6321	63.21%
CYP2C9 inhibition	-	0.8340	83.40%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	+	0.5000	50.00%
CYP1A2 inhibition	-	0.8008	80.08%
CYP2C8 inhibition	+	0.5395	53.95%
CYP inhibitory promiscuity	-	0.6497	64.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5750	57.50%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9421	94.21%
Skin irritation	-	0.8035	80.35%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	+	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9585	95.85%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.8782	87.82%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7955	79.55%
Acute Oral Toxicity (c)	III	0.7737	77.37%
Estrogen receptor binding	+	0.6712	67.12%
Androgen receptor binding	+	0.7292	72.92%
Thyroid receptor binding	+	0.6482	64.82%
Glucocorticoid receptor binding	+	0.8791	87.91%
Aromatase binding	+	0.6145	61.45%
PPAR gamma	+	0.5874	58.74%
Honey bee toxicity	-	0.6927	69.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9269	92.69%

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	99.38%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.30%	96.77%
CHEMBL2056	P21728	Dopamine D1 receptor	94.13%	91.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.29%	89.62%
CHEMBL261	P00915	Carbonic anhydrase I	93.16%	96.76%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.07%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.69%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.59%	93.40%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	90.48%	82.67%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.24%	82.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.00%	91.11%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	88.32%	96.86%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	86.92%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.13%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.93%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.63%	92.62%
CHEMBL2535	P11166	Glucose transporter	85.49%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.18%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.27%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.86%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.52%	100.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.42%	90.95%
CHEMBL4208	P20618	Proteasome component C5	82.86%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.56%	95.89%
CHEMBL5747	Q92793	CREB-binding protein	81.98%	95.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.97%	94.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.65%	95.53%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.75%	96.69%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.63%	97.31%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.56%	95.78%

Plants that contains it

• Daphnandra johnsonii

Cross-Links

• PubChem: 9986555
• LOTUS: LTS0192733
• wikiData: Q104908722