(8S,21S)-13,27-dimethoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-37-ol

Details

• Internal ID: ea631644-def8-440d-802e-36b2c846b300
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8S,21S)-13,27-dimethoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-37-ol
• InChI: InChI=1S/C36H36N2O6/c1-37-13-11-21-17-29-30-19-25(21)26(37)16-23-7-10-28(40-3)34(33(23)39)42-24-8-5-20(6-9-24)15-27-32-22(12-14-38(27)2)18-31(41-4)35(43-29)36(32)44-30/h5-10,17-19,26-27,39H,11-16H2,1-4H3/t26-,27-/m0/s1
• InChI Key: PWHKMZBEXOATRH-SVBPBHIXSA-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): 72.90 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.96
• H-Bond Acceptor: 8
• 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	+	0.9143	91.43%
Caco-2	+	0.7093	70.93%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4397	43.97%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9365	93.65%
P-glycoprotein substrate	+	0.6155	61.55%
CYP3A4 substrate	+	0.6931	69.31%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.9057	90.57%
CYP2C9 inhibition	-	0.9362	93.62%
CYP2C19 inhibition	-	0.9346	93.46%
CYP2D6 inhibition	-	0.8598	85.98%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	+	0.4945	49.45%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6666	66.66%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9490	94.90%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8888	88.88%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.9875	98.75%
skin sensitisation	-	0.8864	88.64%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8713	87.13%
Acute Oral Toxicity (c)	III	0.7223	72.23%
Estrogen receptor binding	+	0.7319	73.19%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	+	0.6530	65.30%
Glucocorticoid receptor binding	+	0.8733	87.33%
Aromatase binding	+	0.5571	55.71%
PPAR gamma	+	0.6417	64.17%
Honey bee toxicity	-	0.7435	74.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7330	73.30%

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	99.57%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	98.09%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.52%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	92.11%	91.00%
CHEMBL2581	P07339	Cathepsin D	91.89%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.84%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.17%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	88.71%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.11%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.86%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.46%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.07%	82.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.04%	94.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.95%	90.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.40%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.96%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.67%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.77%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.60%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.34%	92.94%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.29%	95.78%

Plants that contains it

• Nephroia orbiculata

Cross-Links

• PubChem: 11456112
• LOTUS: LTS0064418
• wikiData: Q105215843