(1S)-9-hydroxy-20,21,25-trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-13-one

Details

• Internal ID: d21bced2-b8d4-478b-9b5e-8ba3f5e5830e
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1S)-9-hydroxy-20,21,25-trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-13-one
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C(=O)C6=NCCC7=CC(=C(C(=C76)O3)OC)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C(=O)C6=NCCC7=CC(=C(C(=C76)O3)OC)OC)O)OC
• InChI: InChI=1S/C36H34N2O7/c1-38-14-12-21-16-29(41-2)30-19-25(21)26(38)15-20-5-8-24(9-6-20)44-28-18-23(7-10-27(28)39)34(40)33-32-22(11-13-37-33)17-31(42-3)35(43-4)36(32)45-30/h5-10,16-19,26,39H,11-15H2,1-4H3/t26-/m0/s1
• InChI Key: NMZLBZOINLRLRN-SANMLTNESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₄N₂O₇
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.23660143 g/mol
• Topological Polar Surface Area (TPSA): 99.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.32
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7271	72.71%
Caco-2	-	0.6412	64.12%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5502	55.02%
OATP2B1 inhibitior	-	0.5764	57.64%
OATP1B1 inhibitior	+	0.9167	91.67%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9940	99.40%
P-glycoprotein inhibitior	+	0.9527	95.27%
P-glycoprotein substrate	+	0.6303	63.03%
CYP3A4 substrate	+	0.7298	72.98%
CYP2C9 substrate	-	0.6264	62.64%
CYP2D6 substrate	+	0.4398	43.98%
CYP3A4 inhibition	-	0.6873	68.73%
CYP2C9 inhibition	-	0.9389	93.89%
CYP2C19 inhibition	-	0.9003	90.03%
CYP2D6 inhibition	-	0.8748	87.48%
CYP1A2 inhibition	-	0.8989	89.89%
CYP2C8 inhibition	+	0.6638	66.38%
CYP inhibitory promiscuity	-	0.9717	97.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6456	64.56%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9498	94.98%
Skin irritation	-	0.7745	77.45%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3960	39.60%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.7574	75.74%
skin sensitisation	-	0.8662	86.62%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4723	47.23%
Acute Oral Toxicity (c)	III	0.7448	74.48%
Estrogen receptor binding	+	0.8999	89.99%
Androgen receptor binding	+	0.7033	70.33%
Thyroid receptor binding	+	0.7440	74.40%
Glucocorticoid receptor binding	+	0.9083	90.83%
Aromatase binding	+	0.6849	68.49%
PPAR gamma	+	0.7463	74.63%
Honey bee toxicity	-	0.7009	70.09%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8210	82.10%

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	99.01%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	98.01%	93.40%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.20%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.34%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.02%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.65%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.02%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.35%	90.71%
CHEMBL2056	P21728	Dopamine D1 receptor	90.90%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	90.68%	95.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.59%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.52%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.47%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.25%	95.89%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	89.56%	95.53%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.79%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.36%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.46%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.23%	91.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.21%	82.38%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.55%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.76%	99.17%
CHEMBL261	P00915	Carbonic anhydrase I	84.62%	96.76%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.11%	97.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.63%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.49%	99.18%
CHEMBL4302	P08183	P-glycoprotein 1	82.07%	92.98%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.78%	82.67%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.98%	80.78%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.96%	96.86%
CHEMBL2535	P11166	Glucose transporter	80.00%	98.75%

Plants that contains it

• Cebatha pendula

Cross-Links

• PubChem: 102147588
• LOTUS: LTS0115037
• wikiData: Q105182026