(3S,22R)-16,27-dimethoxy-4,21-dimethyl-12,29,37-trioxa-4,21-diazaoctacyclo[28.2.2.17,11.110,14.114,18.124,28.03,8.022,36]octatriaconta-1(33),7(38),8,10,16,18(36),24(35),25,27,30(34),31-undecaen-15-one

Details

• Internal ID: ddd2db23-f6dd-4c8e-bfbf-3916f9c42f17
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (3S,22R)-16,27-dimethoxy-4,21-dimethyl-12,29,37-trioxa-4,21-diazaoctacyclo[28.2.2.17,11.110,14.114,18.124,28.03,8.022,36]octatriaconta-1(33),7(38),8,10,16,18(36),24(35),25,27,30(34),31-undecaen-15-one
• InChI: InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31-33-20-27(24)28(38)15-22-5-8-26(9-6-22)44-32-17-23(7-10-30(32)41-3)16-29-35-25(12-14-39(29)2)19-34(42-4)36(40)37(35,45-33)21-43-31/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+,37?/m0/s1
• InChI Key: TUDMQHCIVDDCMY-IEUXKMPTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈N₂O₆
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.27298694 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9700	97.00%
Caco-2	+	0.5293	52.93%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6376	63.76%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9496	94.96%
P-glycoprotein substrate	+	0.7116	71.16%
CYP3A4 substrate	+	0.7033	70.33%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	+	0.4272	42.72%
CYP3A4 inhibition	-	0.8286	82.86%
CYP2C9 inhibition	-	0.9507	95.07%
CYP2C19 inhibition	-	0.9507	95.07%
CYP2D6 inhibition	-	0.8464	84.64%
CYP1A2 inhibition	-	0.9172	91.72%
CYP2C8 inhibition	+	0.6145	61.45%
CYP inhibitory promiscuity	-	0.9264	92.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4773	47.73%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9496	94.96%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.5070	50.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8548	85.48%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8444	84.44%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6823	68.23%
Acute Oral Toxicity (c)	III	0.6450	64.50%
Estrogen receptor binding	+	0.7813	78.13%
Androgen receptor binding	+	0.7799	77.99%
Thyroid receptor binding	+	0.6466	64.66%
Glucocorticoid receptor binding	+	0.9017	90.17%
Aromatase binding	+	0.6193	61.93%
PPAR gamma	+	0.6325	63.25%
Honey bee toxicity	-	0.5886	58.86%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9433	94.33%

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	98.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.93%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.51%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.38%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.54%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.85%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.53%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.49%	85.14%
CHEMBL2535	P11166	Glucose transporter	92.54%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.33%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.29%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	91.56%	91.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.63%	82.38%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.32%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	90.13%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.94%	89.00%
CHEMBL217	P14416	Dopamine D2 receptor	89.38%	95.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.15%	97.25%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.66%	94.78%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.13%	89.50%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	88.03%	92.38%
CHEMBL261	P00915	Carbonic anhydrase I	87.69%	96.76%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.52%	89.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.25%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.22%	90.71%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.98%	95.53%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.91%	90.95%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	86.16%	96.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.87%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.04%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.29%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.34%	91.03%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.21%	98.00%
CHEMBL4208	P20618	Proteasome component C5	80.31%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.09%	80.78%

Plants that contains it

• Daphnandra dielsii

Cross-Links

• PubChem: 102152736
• LOTUS: LTS0227999
• wikiData: Q104395777