(12R,25R)-4,5,20,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaene

Details

• Internal ID: e41efc46-4214-40b4-9105-74d193c2a3b8
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (12R,25R)-4,5,20,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaene
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC
• InChI: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-33(42-4)35-21-28(25)30(39)18-24-9-12-32(41-3)34(19-24)45-26-10-7-23(8-11-26)17-31-29-22-36(43-5)38(44-6)37(46-35)27(29)14-16-40(31)2/h7-12,19-22,30-31H,13-18H2,1-6H3/t30-,31-/m1/s1
• InChI Key: KAZMVDUIJWJXEO-FIRIVFDPSA-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	+	0.9297	92.97%
Caco-2	+	0.7278	72.78%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Lysosomes	0.4583	45.83%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9587	95.87%
P-glycoprotein substrate	+	0.5855	58.55%
CYP3A4 substrate	+	0.6643	66.43%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7650	76.50%
CYP3A4 inhibition	-	0.7981	79.81%
CYP2C9 inhibition	-	0.9522	95.22%
CYP2C19 inhibition	-	0.9362	93.62%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	-	0.8880	88.80%
CYP2C8 inhibition	+	0.5790	57.90%
CYP inhibitory promiscuity	-	0.9417	94.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6371	63.71%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9397	93.97%
Skin irritation	-	0.7845	78.45%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9767	97.67%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.8935	89.35%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7694	76.94%
Acute Oral Toxicity (c)	III	0.7494	74.94%
Estrogen receptor binding	+	0.7348	73.48%
Androgen receptor binding	+	0.7260	72.60%
Thyroid receptor binding	+	0.6461	64.61%
Glucocorticoid receptor binding	+	0.8931	89.31%
Aromatase binding	+	0.5945	59.45%
PPAR gamma	+	0.6490	64.90%
Honey bee toxicity	-	0.7002	70.02%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8476	84.76%

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	99.31%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	94.30%	91.00%
CHEMBL4302	P08183	P-glycoprotein 1	93.35%	92.98%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.24%	93.99%
CHEMBL5747	Q92793	CREB-binding protein	92.87%	95.12%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.95%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.36%	98.75%
CHEMBL217	P14416	Dopamine D2 receptor	88.82%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.87%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.60%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.32%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.21%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.81%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.53%	85.14%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.52%	95.78%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.31%	90.95%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.06%	95.53%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.04%	89.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.61%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.44%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.70%	89.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.11%	92.38%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.73%	97.31%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.06%	82.67%

Plants that contains it

• Thalictrum sultanabadense

Cross-Links

• PubChem: 162925359
• LOTUS: LTS0184018
• wikiData: Q105175149