(8R,21S)-13,27-dimethoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	1bb29777-65f8-44f5-b3c0-79b52172d403
Taxonomy	Lignans, neolignans and related compounds
IUPAC Name	(8R,21S)-13,27-dimethoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene
SMILES (Canonical)	CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC
SMILES (Isomeric)	CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC
InChI	InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28+/m1/s1
InChI Key	SVMNNRZZJAFEJM-IZLXSDGUSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₆H₃₆N₂O₅
Molecular Weight	576.70 g/mol
Exact Mass	576.26242225 g/mol
Topological Polar Surface Area (TPSA)	52.60 Å²
XlogP	6.30
Atomic LogP (AlogP)	7.25
H-Bond Acceptor	7
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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CHEMBL448550

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9255	92.55%
Caco-2	+	0.8507	85.07%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Lysosomes	0.4770	47.70%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9463	94.63%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9655	96.55%
P-glycoprotein substrate	+	0.5715	57.15%
CYP3A4 substrate	+	0.6646	66.46%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7650	76.50%
CYP3A4 inhibition	-	0.9306	93.06%
CYP2C9 inhibition	-	0.9588	95.88%
CYP2C19 inhibition	-	0.9484	94.84%
CYP2D6 inhibition	-	0.9041	90.41%
CYP1A2 inhibition	-	0.8842	88.42%
CYP2C8 inhibition	-	0.6103	61.03%
CYP inhibitory promiscuity	-	0.9523	95.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6327	63.27%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9507	95.07%
Skin irritation	-	0.7832	78.32%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	+	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9679	96.79%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.8906	89.06%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6782	67.82%
Acute Oral Toxicity (c)	III	0.7644	76.44%
Estrogen receptor binding	+	0.6903	69.03%
Androgen receptor binding	+	0.7508	75.08%
Thyroid receptor binding	+	0.6560	65.60%
Glucocorticoid receptor binding	+	0.8822	88.22%
Aromatase binding	+	0.5400	54.00%
PPAR gamma	+	0.6318	63.18%
Honey bee toxicity	-	0.7040	70.40%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.7665	76.65%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.52%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	93.87%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	93.18%	91.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.02%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.62%	90.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.45%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.15%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.36%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.98%	82.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.79%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.88%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.36%	94.45%
CHEMBL2535	P11166	Glucose transporter	83.67%	98.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.59%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.90%	89.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.44%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.27%	93.40%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.87%	96.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.29%	95.78%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.04%	92.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.