9,10,20,24-Tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene

Details

• Internal ID: 40ef0237-6736-475f-aacf-948e38005afd
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(O3)C=C7)OC)N(CCC6=CC(=C5OC)OC)C)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(O3)C=C7)OC)N(CCC6=CC(=C5OC)OC)C)OC
• InChI: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-33(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(43-5)37(38)44-6)14-16-40(2)30(36)18-24-9-12-31(46-34)32(19-24)41-3/h7-12,19-22,29-30H,13-18H2,1-6H3
• InChI Key: KHGZQWZWPVXXTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂N₂O₆
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.30428706 g/mol
• Topological Polar Surface Area (TPSA): 61.90 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 7.16
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9115	91.15%
Caco-2	+	0.6123	61.23%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4588	45.88%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9581	95.81%
P-glycoprotein substrate	+	0.5626	56.26%
CYP3A4 substrate	+	0.6764	67.64%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7650	76.50%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9523	95.23%
CYP2C19 inhibition	-	0.9321	93.21%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.9106	91.06%
CYP2C8 inhibition	+	0.5126	51.26%
CYP inhibitory promiscuity	-	0.9503	95.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9495	94.95%
Skin irritation	-	0.7867	78.67%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	+	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9656	96.56%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.8932	89.32%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7952	79.52%
Acute Oral Toxicity (c)	III	0.7532	75.32%
Estrogen receptor binding	+	0.5476	54.76%
Androgen receptor binding	+	0.7425	74.25%
Thyroid receptor binding	+	0.6064	60.64%
Glucocorticoid receptor binding	+	0.8695	86.95%
Aromatase binding	+	0.5939	59.39%
PPAR gamma	-	0.4878	48.78%
Honey bee toxicity	-	0.7184	71.84%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.8398	83.98%

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	99.18%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	93.78%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	92.56%	95.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.23%	89.62%
CHEMBL2581	P07339	Cathepsin D	91.06%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.98%	93.40%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.94%	82.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.78%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.69%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.98%	90.95%
CHEMBL5747	Q92793	CREB-binding protein	86.96%	95.12%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	85.82%	96.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.73%	95.89%
CHEMBL2535	P11166	Glucose transporter	85.16%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.91%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.82%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.55%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.51%	96.77%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.19%	97.31%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.99%	95.78%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.52%	89.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.51%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.49%	82.67%
CHEMBL4208	P20618	Proteasome component C5	80.22%	90.00%

Plants that contains it

• Cyclea racemosa

Cross-Links

• PubChem: 5321566
• NPASS: NPC108591