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(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(31),3(37),4,6(36),8(35),9,11,18,20,24,26,33-dodecaen-32-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bfb2c2f2-f51c-4174-86e6-7c2a6e738888
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(31),3(37),4,6(36),8(35),9,11,18,20,24,26,33-dodecaen-32-one
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCNC(=C6C5=O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCNC(=C6C5=O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
InChI InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,38H,13-18,21H2,1-4H3/t29-/m1/s1
InChI Key VPZDOTDOKSWSKL-GDLZYMKVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38N2O6
Molecular Weight 606.70 g/mol
Exact Mass 606.27298694 g/mol
Topological Polar Surface Area (TPSA) 78.50 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.96
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(31),3(37),4,6(36),8(35),9,11,18,20,24,26,33-dodecaen-32-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9629 96.29%
Caco-2 - 0.6229 62.29%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5068 50.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8927 89.27%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9890 98.90%
P-glycoprotein inhibitior + 0.9569 95.69%
P-glycoprotein substrate + 0.6936 69.36%
CYP3A4 substrate + 0.7042 70.42%
CYP2C9 substrate - 0.6135 61.35%
CYP2D6 substrate - 0.7381 73.81%
CYP3A4 inhibition - 0.7216 72.16%
CYP2C9 inhibition - 0.9038 90.38%
CYP2C19 inhibition - 0.9497 94.97%
CYP2D6 inhibition - 0.8581 85.81%
CYP1A2 inhibition - 0.8061 80.61%
CYP2C8 inhibition + 0.5637 56.37%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5703 57.03%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9562 95.62%
Skin irritation - 0.7555 75.55%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9200 92.00%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.8531 85.31%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9026 90.26%
Acute Oral Toxicity (c) III 0.6340 63.40%
Estrogen receptor binding + 0.6798 67.98%
Androgen receptor binding + 0.7355 73.55%
Thyroid receptor binding + 0.6466 64.66%
Glucocorticoid receptor binding + 0.8345 83.45%
Aromatase binding + 0.5553 55.53%
PPAR gamma + 0.6472 64.72%
Honey bee toxicity - 0.7042 70.42%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9280 92.80%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.18% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.01% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.93% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 95.85% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.42% 93.40%
CHEMBL2581 P07339 Cathepsin D 95.10% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.88% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.57% 89.00%
CHEMBL2535 P11166 Glucose transporter 91.03% 98.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.19% 82.38%
CHEMBL4302 P08183 P-glycoprotein 1 90.09% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.88% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.86% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 89.59% 91.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.10% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.50% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.34% 95.89%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 85.98% 99.09%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.82% 95.53%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.37% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.26% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.26% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.23% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.14% 100.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 81.17% 96.86%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.89% 89.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.51% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cissampelos pareira
Stephania tetrandra

Cross-Links

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PubChem 5351601
NPASS NPC263970