20,25-Dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaene-6,21-diol

Details

• Internal ID: e370d317-d2f1-47ec-bafb-57fb927cfe81
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 20,25-dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaene-6,21-diol
• SMILES (Canonical): COC1=C2C=C3C(=C1)CCN=C3CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)O)OC)C=C5
• SMILES (Isomeric): COC1=C2C=C3C(=C1)CCN=C3CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)O)OC)C=C5
• InChI: InChI=1S/C34H30N2O6/c1-39-29-16-21-9-11-35-25-14-20-5-8-27(37)28(15-20)41-23-6-3-19(4-7-23)13-26-32-22(10-12-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-8,15-18,37-38H,9-14H2,1-2H3
• InChI Key: YOHLJCJAHBBOFL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₀N₂O₆
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.21038668 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 6.19
• H-Bond Acceptor: 8
• 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	+	0.8406	84.06%
Caco-2	-	0.7890	78.90%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7919	79.19%
OATP2B1 inhibitior	-	0.7143	71.43%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9904	99.04%
P-glycoprotein inhibitior	+	0.9227	92.27%
P-glycoprotein substrate	+	0.5354	53.54%
CYP3A4 substrate	+	0.6725	67.25%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.7278	72.78%
CYP3A4 inhibition	-	0.6738	67.38%
CYP2C9 inhibition	-	0.9134	91.34%
CYP2C19 inhibition	-	0.6858	68.58%
CYP2D6 inhibition	-	0.7173	71.73%
CYP1A2 inhibition	+	0.5231	52.31%
CYP2C8 inhibition	+	0.7174	71.74%
CYP inhibitory promiscuity	-	0.8364	83.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9117	91.17%
Skin irritation	-	0.7773	77.73%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8156	81.56%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8499	84.99%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5096	50.96%
Acute Oral Toxicity (c)	III	0.6066	60.66%
Estrogen receptor binding	+	0.9135	91.35%
Androgen receptor binding	+	0.7246	72.46%
Thyroid receptor binding	+	0.7619	76.19%
Glucocorticoid receptor binding	+	0.8233	82.33%
Aromatase binding	+	0.6523	65.23%
PPAR gamma	+	0.7437	74.37%
Honey bee toxicity	-	0.8006	80.06%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5951	59.51%
Fish aquatic toxicity	-	0.4758	47.58%

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	99.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.89%	96.21%
CHEMBL1951	P21397	Monoamine oxidase A	95.70%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.46%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.10%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.07%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.15%	92.94%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.54%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.53%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.35%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.29%	92.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.81%	82.67%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.36%	95.78%
CHEMBL4208	P20618	Proteasome component C5	85.13%	90.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.58%	91.79%
CHEMBL2535	P11166	Glucose transporter	84.23%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.37%	86.33%
CHEMBL2424	Q04760	Glyoxalase I	81.00%	91.67%

Plants that contains it

• Staphylea japonica
• Tabernaemontana divaricata

Cross-Links

• PubChem: 10099391
• NPASS: NPC251268
• LOTUS: LTS0119785
• wikiData: Q105351321