(13S)-5-hydroxy-19,20,24-trimethoxy-14-methyl-7,22-dioxa-14,29-diazaheptacyclo[21.6.3.28,11.12,6.113,17.026,31.021,33]hexatriaconta-1(29),2(36),3,5,8,10,17,19,21(33),23,25,31,34-tridecaen-30-one

Details

• Internal ID: 7d8befe0-f97d-4dae-ae8e-9518b3d63dbc
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (13S)-5-hydroxy-19,20,24-trimethoxy-14-methyl-7,22-dioxa-14,29-diazaheptacyclo[21.6.3.28,11.12,6.113,17.026,31.021,33]hexatriaconta-1(29),2(36),3,5,8,10,17,19,21(33),23,25,31,34-tridecaen-30-one
• InChI: InChI=1S/C36H34N2O7/c1-38-14-12-22-17-31(42-3)35(43-4)36-32(22)26(38)15-20-5-8-24(9-6-20)44-28-18-23(7-10-27(28)39)33-34(40)25-19-30(45-36)29(41-2)16-21(25)11-13-37-33/h5-10,16-19,26,39H,11-15H2,1-4H3/t26-/m0/s1
• InChI Key: DKQABJSTZGDJHJ-SANMLTNESA-N
• Popularity: 2 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): 99.10 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	+	0.7121	71.21%
Caco-2	-	0.5994	59.94%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4818	48.18%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9941	99.41%
P-glycoprotein inhibitior	+	0.9642	96.42%
P-glycoprotein substrate	+	0.6214	62.14%
CYP3A4 substrate	+	0.7285	72.85%
CYP2C9 substrate	-	0.6264	62.64%
CYP2D6 substrate	+	0.4398	43.98%
CYP3A4 inhibition	-	0.6090	60.90%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.8871	88.71%
CYP2D6 inhibition	-	0.8602	86.02%
CYP1A2 inhibition	-	0.9084	90.84%
CYP2C8 inhibition	+	0.6462	64.62%
CYP inhibitory promiscuity	-	0.9764	97.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6600	66.00%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9499	94.99%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7456	74.56%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8622	86.22%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6974	69.74%
Acute Oral Toxicity (c)	III	0.7209	72.09%
Estrogen receptor binding	+	0.8414	84.14%
Androgen receptor binding	+	0.6995	69.95%
Thyroid receptor binding	+	0.6822	68.22%
Glucocorticoid receptor binding	+	0.8482	84.82%
Aromatase binding	+	0.6021	60.21%
PPAR gamma	+	0.7230	72.30%
Honey bee toxicity	-	0.6502	65.02%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8410	84.10%

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	99.50%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.69%	93.40%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.05%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.13%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.86%	96.77%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	93.75%	95.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.25%	89.00%
CHEMBL2056	P21728	Dopamine D1 receptor	92.77%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	92.56%	95.62%
CHEMBL1951	P21397	Monoamine oxidase A	91.51%	91.49%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	91.45%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.03%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.57%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.47%	95.89%
CHEMBL261	P00915	Carbonic anhydrase I	90.27%	96.76%
CHEMBL5747	Q92793	CREB-binding protein	89.76%	95.12%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.69%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.46%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.19%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.60%	82.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.09%	92.94%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.90%	100.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.57%	90.95%
CHEMBL3438	Q05513	Protein kinase C zeta	85.34%	88.48%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.00%	96.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.78%	91.03%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.50%	96.39%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.01%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.86%	86.33%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.95%	82.67%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.61%	96.67%
CHEMBL2535	P11166	Glucose transporter	82.02%	98.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.94%	99.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.25%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.09%	97.50%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.45%	100.00%

Plants that contains it

• Stephania japonica

Cross-Links

• PubChem: 135778935
• LOTUS: LTS0269457
• wikiData: Q104983583