16,26-Dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol

Details

• Internal ID: 485d7cbe-9b4a-46b1-b5d0-51e4028c5fab
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 16,26-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol
• SMILES (Canonical): CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)CC7C8=C(O4)C(=CC(=C8CCN7C)OC)O3)OC
• SMILES (Isomeric): CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)CC7C8=C(O4)C(=CC(=C8CCN7C)OC)O3)OC
• InChI: InChI=1S/C36H36N2O5/c1-37-11-9-22-17-32-33-18-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-35-23(10-12-38(28)2)31(41-4)19-34(42-32)36(35)43-33/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3
• InChI Key: OZRDZWNMHMHRQG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆N₂O₅
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.26242225 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.83
• H-Bond Acceptor: 7
• 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	+	0.8213	82.13%
Caco-2	+	0.6160	61.60%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4240	42.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9138	91.38%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9948	99.48%
P-glycoprotein inhibitior	+	0.9529	95.29%
P-glycoprotein substrate	+	0.6285	62.85%
CYP3A4 substrate	+	0.6917	69.17%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.9229	92.29%
CYP2C9 inhibition	-	0.9649	96.49%
CYP2C19 inhibition	-	0.9375	93.75%
CYP2D6 inhibition	-	0.8764	87.64%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	+	0.6507	65.07%
CYP inhibitory promiscuity	-	0.9696	96.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6514	65.14%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9484	94.84%
Skin irritation	-	0.7887	78.87%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8338	83.38%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8851	88.51%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6617	66.17%
Acute Oral Toxicity (c)	III	0.7332	73.32%
Estrogen receptor binding	+	0.7757	77.57%
Androgen receptor binding	+	0.7569	75.69%
Thyroid receptor binding	+	0.6435	64.35%
Glucocorticoid receptor binding	+	0.8747	87.47%
Aromatase binding	+	0.5711	57.11%
PPAR gamma	+	0.5499	54.99%
Honey bee toxicity	-	0.8127	81.27%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7262	72.62%

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	99.16%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.73%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.25%	93.40%
CHEMBL2056	P21728	Dopamine D1 receptor	94.83%	91.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.83%	91.79%
CHEMBL217	P14416	Dopamine D2 receptor	93.85%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.51%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.22%	86.33%
CHEMBL5747	Q92793	CREB-binding protein	90.85%	95.12%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.47%	92.94%
CHEMBL2535	P11166	Glucose transporter	90.06%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.80%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.39%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.99%	95.78%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.66%	90.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.65%	91.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.64%	89.00%
CHEMBL4208	P20618	Proteasome component C5	88.39%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.02%	89.62%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	87.96%	95.70%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.53%	94.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.58%	95.34%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.26%	95.53%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.82%	97.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.62%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.22%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.04%	93.65%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.66%	80.78%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.54%	82.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.52%	89.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.30%	99.15%
CHEMBL3474	P14555	Phospholipase A2 group IIA	82.26%	94.05%

Plants that contains it

• Elaphoglossum spatulatum
• Tiliacora acuminata

Cross-Links

• PubChem: 14527213
• LOTUS: LTS0222863
• wikiData: Q105309829