(8S,21S)-13,27-dimethoxy-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),11,13,16,18,25,27,32,35-dodecaene

Details

• Internal ID: 5e327f44-de71-4bf4-bce4-941d7fe55f63
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8S,21S)-13,27-dimethoxy-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),11,13,16,18,25,27,32,35-dodecaene
• InChI: InChI=1S/C35H34N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1
• InChI Key: DJAWTLHBPPQMPV-SVBPBHIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₄N₂O₅
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24677219 g/mol
• Topological Polar Surface Area (TPSA): 61.40 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.91
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• NCIStruc1_000159
• NCIStruc2_001646
• SCHEMBL21649558
• CCG-35860
• CCG-37850
• NCI181486

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9329	93.29%
Caco-2	+	0.6654	66.54%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.8630	86.30%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9951	99.51%
P-glycoprotein inhibitior	+	0.9668	96.68%
P-glycoprotein substrate	+	0.7011	70.11%
CYP3A4 substrate	+	0.6833	68.33%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.7536	75.36%
CYP3A4 inhibition	-	0.9501	95.01%
CYP2C9 inhibition	-	0.9511	95.11%
CYP2C19 inhibition	-	0.9630	96.30%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.4505	45.05%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6699	66.99%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9634	96.34%
Skin irritation	-	0.7603	76.03%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	+	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9433	94.33%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.8804	88.04%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6975	69.75%
Acute Oral Toxicity (c)	III	0.5893	58.93%
Estrogen receptor binding	+	0.7166	71.66%
Androgen receptor binding	+	0.7267	72.67%
Thyroid receptor binding	+	0.6629	66.29%
Glucocorticoid receptor binding	+	0.8622	86.22%
Aromatase binding	-	0.5106	51.06%
PPAR gamma	+	0.6868	68.68%
Honey bee toxicity	-	0.6983	69.83%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.3809	38.09%

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	99.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL2056	P21728	Dopamine D1 receptor	93.71%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.30%	93.99%
CHEMBL217	P14416	Dopamine D2 receptor	92.51%	95.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.63%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.14%	95.89%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.77%	90.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.04%	89.50%
CHEMBL2535	P11166	Glucose transporter	85.96%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.24%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.21%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.41%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.58%	95.78%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.07%	96.86%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.61%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.15%	82.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.01%	93.40%

Plants that contains it

• Nephroia orbiculata
• Triclisia sacleuxii

Cross-Links

• PubChem: 6713221
• LOTUS: LTS0049303
• wikiData: Q104981893