(8S,21S)-16,27-dimethoxy-7,22-dimethyl-7-oxido-29,31-dioxa-22-aza-7-azoniaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol

Details

• Internal ID: 828c206c-b275-4336-9b01-55ab718f4544
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8S,21S)-16,27-dimethoxy-7,22-dimethyl-7-oxido-29,31-dioxa-22-aza-7-azoniaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol
• InChI: InChI=1S/C36H36N2O6/c1-37-11-9-23-18-33(42-4)35-36-34(23)27(37)15-20-6-8-30(41-3)26(14-20)25-13-21(5-7-29(25)39)16-28-24-19-32(44-36)31(43-35)17-22(24)10-12-38(28,2)40/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-,38?/m0/s1
• InChI Key: PLZRAHUTCAHJKH-FMNPBKIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆N₂O₆
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.25733687 g/mol
• Topological Polar Surface Area (TPSA): 78.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.84
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8286	82.86%
Caco-2	-	0.5551	55.51%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3511	35.11%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9730	97.30%
P-glycoprotein inhibitior	+	0.9225	92.25%
P-glycoprotein substrate	+	0.6287	62.87%
CYP3A4 substrate	+	0.7041	70.41%
CYP2C9 substrate	+	0.7943	79.43%
CYP2D6 substrate	+	0.4006	40.06%
CYP3A4 inhibition	-	0.8715	87.15%
CYP2C9 inhibition	-	0.8918	89.18%
CYP2C19 inhibition	-	0.8127	81.27%
CYP2D6 inhibition	-	0.8377	83.77%
CYP1A2 inhibition	-	0.9119	91.19%
CYP2C8 inhibition	+	0.6832	68.32%
CYP inhibitory promiscuity	-	0.9796	97.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5318	53.18%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9418	94.18%
Skin irritation	-	0.7769	77.69%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8460	84.60%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8461	84.61%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8726	87.26%
Acute Oral Toxicity (c)	III	0.6941	69.41%
Estrogen receptor binding	+	0.7586	75.86%
Androgen receptor binding	+	0.7620	76.20%
Thyroid receptor binding	+	0.6676	66.76%
Glucocorticoid receptor binding	+	0.8850	88.50%
Aromatase binding	+	0.6709	67.09%
PPAR gamma	-	0.5127	51.27%
Honey bee toxicity	-	0.7774	77.74%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6918	69.18%

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	99.52%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	96.87%	95.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.51%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.16%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.89%	96.38%
CHEMBL2056	P21728	Dopamine D1 receptor	94.80%	91.00%
CHEMBL4040	P28482	MAP kinase ERK2	92.46%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.14%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.73%	89.00%
CHEMBL2535	P11166	Glucose transporter	89.51%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.56%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.34%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.27%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.36%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.01%	92.94%
CHEMBL261	P00915	Carbonic anhydrase I	85.53%	96.76%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.87%	90.95%
CHEMBL1951	P21397	Monoamine oxidase A	84.83%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.29%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.97%	95.78%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.92%	100.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.65%	80.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.28%	82.38%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.08%	82.67%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.01%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.98%	99.23%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.84%	92.38%
CHEMBL4208	P20618	Proteasome component C5	81.81%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.74%	91.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.58%	89.62%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.67%	96.86%

Plants that contains it

• Tiliacora triandra

Cross-Links

• PubChem: 101428568
• LOTUS: LTS0215146
• wikiData: Q105211341