(1S,14R)-9,20,21,25-tetramethoxy-15,30,30-trimethyl-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

Details

• Internal ID: 428eb1a9-caa1-4fe6-9fc6-73d32ff986d2
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1S,14R)-9,20,21,25-tetramethoxy-15,30,30-trimethyl-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)C)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)C)OC)O3)C=C5)OC)OC
• InChI: InChI=1S/C39H45N2O6/c1-40-16-14-27-22-36(44-6)38(45-7)39-37(27)30(40)18-25-10-13-32(42-4)34(20-25)46-28-11-8-24(9-12-28)19-31-29-23-35(47-39)33(43-5)21-26(29)15-17-41(31,2)3/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31+/m1/s1
• InChI Key: KZQOMXKLASFQRY-JSOSNVBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₅N₂O₆+
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.32776216 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 7.31
• H-Bond Acceptor: 7
• 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	-	0.9247	92.47%
Caco-2	+	0.5612	56.12%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5118	51.18%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.9325	93.25%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	+	0.6200	62.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9971	99.71%
P-glycoprotein inhibitior	+	0.9474	94.74%
P-glycoprotein substrate	+	0.6167	61.67%
CYP3A4 substrate	+	0.6940	69.40%
CYP2C9 substrate	+	0.7929	79.29%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.8976	89.76%
CYP2C9 inhibition	-	0.9626	96.26%
CYP2C19 inhibition	-	0.9468	94.68%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	-	0.9391	93.91%
CYP2C8 inhibition	+	0.6520	65.20%
CYP inhibitory promiscuity	-	0.9760	97.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6112	61.12%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9384	93.84%
Skin irritation	-	0.7912	79.12%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	+	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9514	95.14%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.8691	86.91%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8655	86.55%
Acute Oral Toxicity (c)	III	0.7041	70.41%
Estrogen receptor binding	+	0.5564	55.64%
Androgen receptor binding	+	0.7418	74.18%
Thyroid receptor binding	+	0.7018	70.18%
Glucocorticoid receptor binding	+	0.8844	88.44%
Aromatase binding	+	0.6680	66.80%
PPAR gamma	-	0.5718	57.18%
Honey bee toxicity	-	0.6987	69.87%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8973	89.73%

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	99.51%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.57%	93.99%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	96.14%	97.31%
CHEMBL261	P00915	Carbonic anhydrase I	95.13%	96.76%
CHEMBL2056	P21728	Dopamine D1 receptor	94.17%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	92.74%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	90.93%	92.98%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.41%	93.40%
CHEMBL5747	Q92793	CREB-binding protein	89.34%	95.12%
CHEMBL2581	P07339	Cathepsin D	89.17%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.81%	94.45%
CHEMBL2535	P11166	Glucose transporter	88.31%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.28%	85.14%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.20%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.00%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.42%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.13%	82.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.96%	94.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	85.73%	96.86%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	85.47%	92.38%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.45%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.95%	89.50%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.57%	90.95%
CHEMBL4208	P20618	Proteasome component C5	81.88%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.60%	89.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.46%	82.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.53%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.33%	92.94%

Plants that contains it

• Berberis oblonga
• Coleostephus myconis
• Ligularia nelumbifolia
• Plectranthus ernstii

Cross-Links

• PubChem: 15432817
• NPASS: NPC256213