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20-Methoxy-15,30-dimethyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaene-9,25-diol

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 50920f0c-9fc6-4d9e-8bdd-7ed92463d973
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 20-methoxy-15,30-dimethyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaene-9,25-diol
SMILES (Canonical) CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O
SMILES (Isomeric) CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O
InChI InChI=1S/C35H34N2O6/c1-36-12-10-21-17-27(39)32-34-30(21)24(36)14-19-4-7-23(8-5-19)41-28-16-20(6-9-26(28)38)15-25-31-22(11-13-37(25)2)18-29(40-3)33(43-34)35(31)42-32/h4-9,16-18,24-25,38-39H,10-15H2,1-3H3
InChI Key IYGYFDDOHBCDFF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H34N2O6
Molecular Weight 578.70 g/mol
Exact Mass 578.24168681 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.65
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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54370-90-0
DTXSID40330373
NSC-251696

2D Structure

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2D Structure of 20-Methoxy-15,30-dimethyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaene-9,25-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6545 65.45%
Caco-2 + 0.5264 52.64%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4569 45.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9424 94.24%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9941 99.41%
P-glycoprotein inhibitior + 0.9228 92.28%
P-glycoprotein substrate + 0.5429 54.29%
CYP3A4 substrate + 0.6479 64.79%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9633 96.33%
CYP2C9 inhibition - 0.9441 94.41%
CYP2C19 inhibition - 0.9272 92.72%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8621 86.21%
CYP2C8 inhibition - 0.6834 68.34%
CYP inhibitory promiscuity - 0.9648 96.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6510 65.10%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9367 93.67%
Skin irritation - 0.7809 78.09%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis + 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8688 86.88%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8851 88.51%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7678 76.78%
Acute Oral Toxicity (c) III 0.6979 69.79%
Estrogen receptor binding + 0.7207 72.07%
Androgen receptor binding + 0.7796 77.96%
Thyroid receptor binding + 0.5574 55.74%
Glucocorticoid receptor binding + 0.7906 79.06%
Aromatase binding + 0.5383 53.83%
PPAR gamma + 0.6357 63.57%
Honey bee toxicity - 0.7380 73.80%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.7504 75.04%

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 99.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.45% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.37% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.82% 98.95%
CHEMBL2056 P21728 Dopamine D1 receptor 90.85% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.34% 93.99%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.74% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 87.95% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.60% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.09% 95.89%
CHEMBL4208 P20618 Proteasome component C5 86.93% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.77% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.33% 86.33%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.11% 90.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.91% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.88% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.83% 85.14%
CHEMBL2535 P11166 Glucose transporter 82.94% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.96% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.73% 82.38%
CHEMBL1951 P21397 Monoamine oxidase A 80.61% 91.49%

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.
Cebatha pendula

Cross-Links

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PubChem 429245
LOTUS LTS0166785
wikiData Q82094571