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Fumigatoside E

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 c1cdb099-2988-4482-85e6-c0a529f2ffb6
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name (1R,12S)-1-(hydroxymethyl)-3,13,21,23-tetrazahexacyclo[10.10.2.02,10.04,9.013,22.015,20]tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H16N4O3/c26-10-21-17-13(11-5-1-3-7-14(11)22-17)9-16(18(27)24-21)25-19(28)12-6-2-4-8-15(12)23-20(21)25/h1-8,16,22,26H,9-10H2,(H,24,27)/t16-,21+/m0/s1
InChI Key PDRJRCRQWXQTLZ-HRAATJIYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H16N4O3
Molecular Weight 372.40 g/mol
Exact Mass 372.12224039 g/mol
Topological Polar Surface Area (TPSA) 97.80 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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(1R,12S)-1-(hydroxymethyl)-3,13,21,23-tetrazahexacyclo[10.10.2.02,10.04,9.013,22.015,20]tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-dione
(1R,12S)-1-(hydroxymethyl)-3,13,21,23-tetrazahexacyclo(10.10.2.02,10.04,9.013,22.015,20)tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-dione
RefChem:141675
CHEMBL5197882
CHEBI:216700

2D Structure

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2D Structure of Fumigatoside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9572 95.72%
Caco-2 - 0.7314 73.14%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4977 49.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9001 90.01%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8399 83.99%
BSEP inhibitior + 0.6869 68.69%
P-glycoprotein inhibitior - 0.7488 74.88%
P-glycoprotein substrate - 0.6985 69.85%
CYP3A4 substrate + 0.6368 63.68%
CYP2C9 substrate - 0.7741 77.41%
CYP2D6 substrate - 0.8437 84.37%
CYP3A4 inhibition - 0.5876 58.76%
CYP2C9 inhibition - 0.7273 72.73%
CYP2C19 inhibition - 0.7685 76.85%
CYP2D6 inhibition - 0.7808 78.08%
CYP1A2 inhibition - 0.6673 66.73%
CYP2C8 inhibition + 0.5288 52.88%
CYP inhibitory promiscuity - 0.7513 75.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6982 69.82%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9882 98.82%
Skin irritation - 0.7967 79.67%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6570 65.70%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.6179 61.79%
skin sensitisation - 0.8568 85.68%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.6050 60.50%
Acute Oral Toxicity (c) III 0.5482 54.82%
Estrogen receptor binding + 0.6322 63.22%
Androgen receptor binding + 0.6251 62.51%
Thyroid receptor binding + 0.5346 53.46%
Glucocorticoid receptor binding + 0.6324 63.24%
Aromatase binding + 0.6650 66.50%
PPAR gamma + 0.8448 84.48%
Honey bee toxicity - 0.8891 88.91%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.5154 51.54%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.30% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.81% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.73% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.77% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 94.41% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.71% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.37% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.97% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.89% 91.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.85% 91.11%
CHEMBL1781 P11387 DNA topoisomerase I 87.08% 97.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.73% 97.09%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.63% 95.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.59% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.43% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.36% 94.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.80% 96.25%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.69% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.66% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.11% 93.99%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.99% 90.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.70% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.53% 94.45%
CHEMBL2535 P11166 Glucose transporter 81.35% 98.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.09% 92.67%
CHEMBL4302 P08183 P-glycoprotein 1 80.35% 92.98%

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.
There are no matching plants.

Cross-Links

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PubChem 146684188
LOTUS LTS0234971
wikiData Q105206699