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(1R,16R)-10,26-dimethoxy-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-dodecaen-9-ol

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 084b4f29-81ea-43f9-a862-b7bff167a22d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1R,16R)-10,26-dimethoxy-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-dodecaen-9-ol
SMILES (Canonical) CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6O)OC)C)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C7[C@@H](CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6O)OC)C)OC
InChI InChI=1S/C37H38N2O6/c1-38-14-12-24-19-31(42-4)35-37-33(24)27(38)16-21-5-8-26(9-6-21)44-36-32-23(18-30(41-3)34(36)40)11-13-39(2)28(32)17-22-7-10-29(45-37)25(15-22)20-43-35/h5-10,15,18-19,27-28,40H,11-14,16-17,20H2,1-4H3/t27-,28-/m1/s1
InChI Key YFDYJYLNQVQKBP-VSGBNLITSA-N
Popularity 2 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) 72.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.74
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,16R)-10,26-dimethoxy-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-dodecaen-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8647 86.47%
Caco-2 - 0.5243 52.43%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4327 43.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9091 90.91%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9849 98.49%
P-glycoprotein inhibitior + 0.9281 92.81%
P-glycoprotein substrate + 0.6861 68.61%
CYP3A4 substrate + 0.6523 65.23%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.6704 67.04%
CYP2C9 inhibition - 0.9218 92.18%
CYP2C19 inhibition - 0.8969 89.69%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.9231 92.31%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9593 95.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6433 64.33%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9449 94.49%
Skin irritation - 0.7950 79.50%
Skin corrosion - 0.9540 95.40%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8862 88.62%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8790 87.90%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8654 86.54%
Acute Oral Toxicity (c) III 0.7631 76.31%
Estrogen receptor binding + 0.6371 63.71%
Androgen receptor binding + 0.7564 75.64%
Thyroid receptor binding + 0.5242 52.42%
Glucocorticoid receptor binding + 0.7682 76.82%
Aromatase binding + 0.5842 58.42%
PPAR gamma + 0.5422 54.22%
Honey bee toxicity - 0.7561 75.61%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8008 80.08%

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 99.28% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.10% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.55% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 92.75% 91.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.70% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.89% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.17% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 89.97% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.73% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.64% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.62% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.93% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.67% 90.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.20% 90.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.06% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.87% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.39% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.93% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.90% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.90% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.83% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 81.11% 91.49%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.95% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.94% 95.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.16% 89.50%

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 capensis
Cyclea racemosa
Cyclea sutchuenensis

Cross-Links

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PubChem 10054414
NPASS NPC288061
LOTUS LTS0040412
wikiData Q104402342