(3S,14S,22R)-27-hydroxy-16,26-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: daa8d94d-c7e2-407b-b070-c5a8334f2dd0
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (3S,14S,22R)-27-hydroxy-16,26-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/C37H38N2O7/c1-38-11-9-23-17-29-30-19-26(23)27(38)13-21-5-7-25(8-6-21)45-32-16-22(15-31(42-3)35(32)40)14-28-34-24(10-12-39(28)2)18-33(43-4)36(41)37(34,46-30)20-44-29/h5-8,15-19,27-28,40H,9-14,20H2,1-4H3/t27-,28+,37+/m0/s1
• InChI Key: UVAQBWNRDSCARL-DFSMTXOASA-N
• Popularity: 2 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): 89.90 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.14
• 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	+	0.9546	95.46%
Caco-2	-	0.6116	61.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6874	68.74%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.8805	88.05%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9971	99.71%
P-glycoprotein inhibitior	+	0.9241	92.41%
P-glycoprotein substrate	+	0.7412	74.12%
CYP3A4 substrate	+	0.7095	70.95%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	+	0.3981	39.81%
CYP3A4 inhibition	-	0.8832	88.32%
CYP2C9 inhibition	-	0.9530	95.30%
CYP2C19 inhibition	-	0.9509	95.09%
CYP2D6 inhibition	-	0.8584	85.84%
CYP1A2 inhibition	-	0.9352	93.52%
CYP2C8 inhibition	+	0.6630	66.30%
CYP inhibitory promiscuity	-	0.9594	95.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4903	49.03%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9416	94.16%
Skin irritation	-	0.7859	78.59%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6413	64.13%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8459	84.59%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4752	47.52%
Acute Oral Toxicity (c)	III	0.6571	65.71%
Estrogen receptor binding	+	0.7933	79.33%
Androgen receptor binding	+	0.7719	77.19%
Thyroid receptor binding	+	0.6146	61.46%
Glucocorticoid receptor binding	+	0.8776	87.76%
Aromatase binding	+	0.6803	68.03%
PPAR gamma	+	0.6301	63.01%
Honey bee toxicity	-	0.6215	62.15%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9233	92.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.41%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.74%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.72%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.05%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.13%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.47%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.13%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.30%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.26%	96.77%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.58%	93.40%
CHEMBL217	P14416	Dopamine D2 receptor	91.17%	95.62%
CHEMBL2535	P11166	Glucose transporter	91.12%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.38%	82.38%
CHEMBL2056	P21728	Dopamine D1 receptor	90.22%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.22%	93.99%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.78%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.24%	91.03%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.99%	94.78%
CHEMBL1902	P62942	FK506-binding protein 1A	86.52%	97.05%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.33%	89.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.16%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.03%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.75%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.69%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.52%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.52%	99.23%
CHEMBL4208	P20618	Proteasome component C5	83.90%	90.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.32%	85.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.70%	95.53%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.33%	80.78%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.33%	90.24%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.64%	92.38%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.24%	96.86%

Plants that contains it

• Guatteria blepharophylla

Cross-Links

• PubChem: 162892163
• LOTUS: LTS0189841
• wikiData: Q105279712