(8R,21S)-16,26-dimethoxy-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(33),26,28(32)-dodecaene-13,27-diol

Details

• Internal ID: 3762d877-b06b-4dde-bbb9-e3662665655d
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8R,21S)-16,26-dimethoxy-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(33),26,28(32)-dodecaene-13,27-diol
• InChI: InChI=1S/C34H32N2O6/c1-39-27-6-4-18-12-23(27)22-11-17(3-5-26(22)37)13-24-21-16-29-28(15-19(21)7-9-35-24)42-34-31(38)32(40-2)20-8-10-36-25(14-18)30(20)33(34)41-29/h3-6,11-12,15-16,24-25,35-38H,7-10,13-14H2,1-2H3/t24-,25+/m1/s1
• InChI Key: NNNXUXGPQRWYSA-RPBOFIJWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₂N₂O₆
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.22603674 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.85
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8302	83.02%
Caco-2	-	0.7237	72.37%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5641	56.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9003	90.03%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9876	98.76%
P-glycoprotein inhibitior	+	0.8920	89.20%
P-glycoprotein substrate	+	0.5949	59.49%
CYP3A4 substrate	+	0.6724	67.24%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.6467	64.67%
CYP3A4 inhibition	-	0.8820	88.20%
CYP2C9 inhibition	-	0.9323	93.23%
CYP2C19 inhibition	-	0.7521	75.21%
CYP2D6 inhibition	-	0.7857	78.57%
CYP1A2 inhibition	-	0.6631	66.31%
CYP2C8 inhibition	+	0.7455	74.55%
CYP inhibitory promiscuity	-	0.9008	90.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6782	67.82%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9403	94.03%
Skin irritation	-	0.7498	74.98%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6927	69.27%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8592	85.92%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7769	77.69%
Acute Oral Toxicity (c)	III	0.5263	52.63%
Estrogen receptor binding	+	0.8009	80.09%
Androgen receptor binding	+	0.7604	76.04%
Thyroid receptor binding	+	0.6324	63.24%
Glucocorticoid receptor binding	+	0.7431	74.31%
Aromatase binding	+	0.5520	55.20%
PPAR gamma	+	0.7642	76.42%
Honey bee toxicity	-	0.7858	78.58%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5849	58.49%
Fish aquatic toxicity	-	0.6664	66.64%

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	98.94%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.88%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.92%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	91.53%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.92%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	90.06%	91.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.01%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.65%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.42%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	89.28%	95.62%
CHEMBL2535	P11166	Glucose transporter	88.81%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.42%	96.21%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.11%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.81%	89.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.50%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.09%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.75%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.07%	91.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.74%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.65%	94.00%
CHEMBL3438	Q05513	Protein kinase C zeta	84.01%	88.48%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.77%	89.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.68%	82.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.71%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.21%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.93%	91.03%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.46%	97.31%

Plants that contains it

• Pachygone ovata

Cross-Links

• PubChem: 162995217
• LOTUS: LTS0230799
• wikiData: Q105182228