(1S,14S,30R)-9,20,21,25-tetramethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f66437d6-3448-465d-b4eb-41009b7d0996
Taxonomy	Lignans, neolignans and related compounds
IUPAC Name	(1S,14S,30R)-9,20,21,25-tetramethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
SMILES (Canonical)	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CC[N+]6(C)[O-])OC)O3)C=C5)OC)OC
SMILES (Isomeric)	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N@@+]6(C)[O-])OC)O3)C=C5)OC)OC
InChI	InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40+/m0/s1
InChI Key	XOKSQIGOCSEXEF-QXPOBEJSSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₈H₄₂N₂O₇
Molecular Weight	638.70 g/mol
Exact Mass	638.29920168 g/mol
Topological Polar Surface Area (TPSA)	76.70 Å²
XlogP	6.10
Atomic LogP (AlogP)	7.18
H-Bond Acceptor	8
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7528	75.28%
Caco-2	-	0.5319	53.19%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4390	43.90%
OATP2B1 inhibitior	-	0.7123	71.23%
OATP1B1 inhibitior	+	0.9195	91.95%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9960	99.60%
P-glycoprotein inhibitior	+	0.9303	93.03%
P-glycoprotein substrate	+	0.6385	63.85%
CYP3A4 substrate	+	0.6946	69.46%
CYP2C9 substrate	+	0.7936	79.36%
CYP2D6 substrate	+	0.4247	42.47%
CYP3A4 inhibition	-	0.7842	78.42%
CYP2C9 inhibition	-	0.8925	89.25%
CYP2C19 inhibition	-	0.7873	78.73%
CYP2D6 inhibition	-	0.8343	83.43%
CYP1A2 inhibition	-	0.9246	92.46%
CYP2C8 inhibition	+	0.6950	69.50%
CYP inhibitory promiscuity	-	0.9711	97.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4953	49.53%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9424	94.24%
Skin irritation	-	0.7811	78.11%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9006	90.06%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8499	84.99%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8922	89.22%
Acute Oral Toxicity (c)	III	0.6730	67.30%
Estrogen receptor binding	+	0.6805	68.05%
Androgen receptor binding	+	0.7388	73.88%
Thyroid receptor binding	+	0.6954	69.54%
Glucocorticoid receptor binding	+	0.8826	88.26%
Aromatase binding	+	0.6787	67.87%
PPAR gamma	-	0.5246	52.46%
Honey bee toxicity	-	0.7214	72.14%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8240	82.40%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.49%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.44%	93.40%
CHEMBL261	P00915	Carbonic anhydrase I	96.36%	96.76%
CHEMBL2056	P21728	Dopamine D1 receptor	95.10%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.88%	93.99%
CHEMBL217	P14416	Dopamine D2 receptor	94.27%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	90.11%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.83%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.77%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL2535	P11166	Glucose transporter	88.49%	98.75%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.76%	97.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.35%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.23%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.22%	100.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	85.81%	92.38%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.65%	95.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.63%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.09%	82.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.59%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.79%	89.00%
CHEMBL5747	Q92793	CREB-binding protein	83.69%	95.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.54%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	83.32%	96.86%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.44%	96.69%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.70%	82.67%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.04%	90.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.81%	89.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.