(1S,17S)-23,28-dimethoxy-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-dodecaen-24-ol

Details

• Internal ID: 1b71e1d0-e35d-4085-8467-9d2e644d07ea
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1S,17S)-23,28-dimethoxy-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-dodecaen-24-ol
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=CC(=CC6=C5OCO6)CC7C8=C(O3)C(=C(C=C8CCN7C)OC)O)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)O)OC
• InChI: InChI=1S/C37H38N2O7/c1-38-11-9-23-17-29(41-3)30-19-26(23)27(38)13-21-5-7-25(8-6-21)45-33-16-22(15-32-36(33)44-20-43-32)14-28-34-24(10-12-39(28)2)18-31(42-4)35(40)37(34)46-30/h5-8,15-19,27-28,40H,9-14,20H2,1-4H3/t27-,28-/m0/s1
• InChI Key: MQYITJVXEOIJRY-NSOVKSMOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈N₂O₇
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.26790156 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.58
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8748	87.48%
Caco-2	+	0.6334	63.34%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4714	47.14%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9914	99.14%
P-glycoprotein inhibitior	+	0.9257	92.57%
P-glycoprotein substrate	+	0.6230	62.30%
CYP3A4 substrate	+	0.6813	68.13%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	+	0.5701	57.01%
CYP3A4 inhibition	-	0.6743	67.43%
CYP2C9 inhibition	-	0.8572	85.72%
CYP2C19 inhibition	-	0.5640	56.40%
CYP2D6 inhibition	-	0.5506	55.06%
CYP1A2 inhibition	-	0.8600	86.00%
CYP2C8 inhibition	+	0.5761	57.61%
CYP inhibitory promiscuity	-	0.7962	79.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5910	59.10%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9411	94.11%
Skin irritation	-	0.8000	80.00%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8899	88.99%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8706	87.06%
Acute Oral Toxicity (c)	III	0.7781	77.81%
Estrogen receptor binding	+	0.7459	74.59%
Androgen receptor binding	+	0.7203	72.03%
Thyroid receptor binding	+	0.6430	64.30%
Glucocorticoid receptor binding	+	0.8736	87.36%
Aromatase binding	+	0.6659	66.59%
PPAR gamma	+	0.6151	61.51%
Honey bee toxicity	-	0.7194	71.94%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9026	90.26%

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	99.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.26%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	95.03%	91.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.38%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.35%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.24%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.67%	93.99%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.56%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.14%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.91%	93.40%
CHEMBL217	P14416	Dopamine D2 receptor	89.25%	95.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.28%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.78%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.55%	82.38%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.57%	82.67%
CHEMBL4208	P20618	Proteasome component C5	85.83%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.63%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.13%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.57%	89.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.61%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.20%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.94%	98.75%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.86%	90.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.35%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.11%	91.03%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.04%	96.86%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.88%	95.34%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	80.32%	99.09%

Plants that contains it

• Daphnandra johnsonii

Cross-Links

• PubChem: 162910449
• LOTUS: LTS0252237
• wikiData: Q105170342