PlantaeDB Logo
Login Sign-up

9,10,26-Trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene

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

Top
Internal ID a16747b1-6b31-4912-8c7e-c5af0b3ce2fe
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name 9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3
InChI Key DPLLCJFNXPKFPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H40N2O6
Molecular Weight 620.70 g/mol
Exact Mass 620.28863700 g/mol
Topological Polar Surface Area (TPSA) 61.90 Ų
XlogP 6.20
Atomic LogP (AlogP) 7.05
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 9,10,26-Trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9212 92.12%
Caco-2 + 0.5856 58.56%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5053 50.53%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.9332 93.32%
OATP1B3 inhibitior + 0.9493 94.93%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9931 99.31%
P-glycoprotein inhibitior + 0.9459 94.59%
P-glycoprotein substrate + 0.6100 61.00%
CYP3A4 substrate + 0.6491 64.91%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7650 76.50%
CYP3A4 inhibition - 0.6195 61.95%
CYP2C9 inhibition - 0.9207 92.07%
CYP2C19 inhibition - 0.9058 90.58%
CYP2D6 inhibition - 0.9061 90.61%
CYP1A2 inhibition - 0.9118 91.18%
CYP2C8 inhibition + 0.4585 45.85%
CYP inhibitory promiscuity - 0.9294 92.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6200 62.00%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9468 94.68%
Skin irritation - 0.7977 79.77%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9583 95.83%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8811 88.11%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7862 78.62%
Acute Oral Toxicity (c) III 0.7571 75.71%
Estrogen receptor binding + 0.5672 56.72%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding + 0.5482 54.82%
Glucocorticoid receptor binding + 0.8310 83.10%
Aromatase binding + 0.5914 59.14%
PPAR gamma - 0.4943 49.43%
Honey bee toxicity - 0.7261 72.61%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.8453 84.53%

Targets

Top

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 99.09% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.89% 85.14%
CHEMBL2056 P21728 Dopamine D1 receptor 91.48% 91.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.35% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.34% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.01% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.70% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 87.77% 95.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.67% 90.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.66% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.43% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.59% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.11% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.99% 89.62%
CHEMBL5747 Q92793 CREB-binding protein 84.88% 95.12%
CHEMBL261 P00915 Carbonic anhydrase I 84.72% 96.76%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 84.01% 96.86%
CHEMBL4208 P20618 Proteasome component C5 83.85% 90.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.59% 82.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.18% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.07% 95.78%
CHEMBL2535 P11166 Glucose transporter 82.04% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.83% 89.50%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.82% 92.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.71% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.71% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.12% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.19% 93.99%

Plants that contains it

Top
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 capensis

Cross-Links

Top
PubChem 5318445
LOTUS LTS0193298
wikiData Q105104229