(8S,21S)-27-methoxy-22-methyl-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(33),26,28(32),35-dodecaene-13,26-diol

Details

• Internal ID: ee535b44-3d48-4c06-8d62-44e5038419ab
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8S,21S)-27-methoxy-22-methyl-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(33),26,28(32),35-dodecaene-13,26-diol
• InChI: InChI=1S/C34H32N2O6/c1-36-12-10-22-30-25(36)14-18-3-6-21(7-4-18)40-27-15-19(5-8-26(27)37)13-24-23-17-29-28(16-20(23)9-11-35-24)42-34(32(30)41-29)33(39-2)31(22)38/h3-8,15-17,24-25,35,37-38H,9-14H2,1-2H3/t24-,25-/m0/s1
• InChI Key: QMWGIARJBCCWME-DQEYMECFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₂N₂O₆
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.22603674 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 6.31
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8843	88.43%
Caco-2	-	0.6497	64.97%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.6809	68.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9899	98.99%
P-glycoprotein inhibitior	+	0.9009	90.09%
P-glycoprotein substrate	+	0.7022	70.22%
CYP3A4 substrate	+	0.6860	68.60%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.7102	71.02%
CYP3A4 inhibition	-	0.9221	92.21%
CYP2C9 inhibition	-	0.9407	94.07%
CYP2C19 inhibition	-	0.8978	89.78%
CYP2D6 inhibition	-	0.9032	90.32%
CYP1A2 inhibition	-	0.8929	89.29%
CYP2C8 inhibition	+	0.5874	58.74%
CYP inhibitory promiscuity	-	0.9869	98.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6810	68.10%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9604	96.04%
Skin irritation	-	0.7441	74.41%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8406	84.06%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8778	87.78%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.9001	90.01%
Acute Oral Toxicity (c)	III	0.5414	54.14%
Estrogen receptor binding	+	0.8004	80.04%
Androgen receptor binding	+	0.7132	71.32%
Thyroid receptor binding	+	0.6219	62.19%
Glucocorticoid receptor binding	+	0.7738	77.38%
Aromatase binding	+	0.5560	55.60%
PPAR gamma	+	0.7172	71.72%
Honey bee toxicity	-	0.7655	76.55%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7032	70.32%

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	99.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.99%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	94.72%	91.49%
CHEMBL2056	P21728	Dopamine D1 receptor	94.63%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.29%	93.99%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	93.23%	95.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.31%	93.40%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.88%	91.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.33%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.33%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.94%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.28%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.75%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.28%	94.00%
CHEMBL4208	P20618	Proteasome component C5	83.76%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.37%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.22%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.38%	97.09%
CHEMBL2535	P11166	Glucose transporter	81.26%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.01%	93.65%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.71%	90.95%

Plants that contains it

• Cebatha pendula

Cross-Links

• PubChem: 162998479
• LOTUS: LTS0014710
• wikiData: Q105224199