13,16-Dimethoxy-7-methyl-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-27-ol

Details

• Internal ID: d4a600d9-b919-49e2-a26f-ef9032f77b78
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 13,16-dimethoxy-7-methyl-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-27-ol
• InChI: InChI=1S/C35H34N2O5/c1-37-11-9-21-17-31-32-18-23(21)27(37)15-20-5-7-30(40-3)25(13-20)24-12-19(4-6-29(24)39-2)14-26-33-22(8-10-36-26)16-28(38)34(41-31)35(33)42-32/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3
• InChI Key: XJXATWNSKKBDMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₄N₂O₅
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24677219 g/mol
• Topological Polar Surface Area (TPSA): 72.40 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.49
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8231	82.31%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.7051	70.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9871	98.71%
P-glycoprotein inhibitior	+	0.9468	94.68%
P-glycoprotein substrate	+	0.7134	71.34%
CYP3A4 substrate	+	0.6773	67.73%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.7102	71.02%
CYP3A4 inhibition	-	0.9675	96.75%
CYP2C9 inhibition	-	0.9467	94.67%
CYP2C19 inhibition	-	0.9445	94.45%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.9299	92.99%
CYP2C8 inhibition	+	0.5680	56.80%
CYP inhibitory promiscuity	-	0.9863	98.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6734	67.34%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9628	96.28%
Skin irritation	-	0.7656	76.56%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7812	78.12%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.8958	89.58%
skin sensitisation	-	0.8736	87.36%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8289	82.89%
Acute Oral Toxicity (c)	III	0.6042	60.42%
Estrogen receptor binding	+	0.7790	77.90%
Androgen receptor binding	+	0.7323	73.23%
Thyroid receptor binding	+	0.6013	60.13%
Glucocorticoid receptor binding	+	0.8154	81.54%
Aromatase binding	+	0.5472	54.72%
PPAR gamma	+	0.6742	67.42%
Honey bee toxicity	-	0.7884	78.84%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.4418	44.18%

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	99.37%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.69%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.03%	98.95%
CHEMBL2056	P21728	Dopamine D1 receptor	93.83%	91.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.68%	91.49%
CHEMBL217	P14416	Dopamine D2 receptor	92.50%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.65%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	89.40%	90.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.39%	89.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.72%	93.40%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.40%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.30%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.15%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.00%	95.78%
CHEMBL4040	P28482	MAP kinase ERK2	86.89%	83.82%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.88%	93.99%
CHEMBL2535	P11166	Glucose transporter	86.78%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.09%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.06%	97.09%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.16%	97.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.59%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.57%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.53%	90.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.46%	82.38%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.36%	89.50%

Plants that contains it

• Tiliacora funifera

Cross-Links

• PubChem: 12314717
• LOTUS: LTS0191184
• wikiData: Q105329280