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Aerophobin 1

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 2b8ec61c-1237-45e2-8950-00f63f1ac510
Taxonomy Organoheterocyclic compounds > Azolines > Isoxazolines
IUPAC Name (5S,6R)-7,9-dibromo-6-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m0/s1
InChI Key MDUQIEXQKMPARD-DZGCQCFKSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16Br2N4O4
Molecular Weight 476.12 g/mol
Exact Mass 475.95178 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.49
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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87075-24-9
8T9Z8LWD8J
UNII-8T9Z8LWD8J
CHEBI:80952
(5R,6S)-7,9-Bis(bromanyl)-N-(2-(1H-imidazol-5-yl)ethyl)-8-methoxy-6-oxidanyl-1-oxa-2-azaspiro(4.5)deca-2,7,9-triene-3-carboxamide
1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, 7,9-dibromo-10-hydroxy-N-(2-(1H-imidazol-4-yl)ethyl)-8-methoxy-, (5S,6R)-
(5S,6R)-7,9-dibromo-6-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
CHEMBL564524
DTXSID60434761
C17162
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Aerophobin 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9689 96.89%
Caco-2 - 0.7992 79.92%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.4473 44.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.9373 93.73%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.5745 57.45%
P-glycoprotein inhibitior - 0.8573 85.73%
P-glycoprotein substrate + 0.6854 68.54%
CYP3A4 substrate + 0.6484 64.84%
CYP2C9 substrate - 0.5942 59.42%
CYP2D6 substrate - 0.8425 84.25%
CYP3A4 inhibition - 0.6919 69.19%
CYP2C9 inhibition - 0.6914 69.14%
CYP2C19 inhibition - 0.6121 61.21%
CYP2D6 inhibition - 0.8552 85.52%
CYP1A2 inhibition - 0.6802 68.02%
CYP2C8 inhibition + 0.5999 59.99%
CYP inhibitory promiscuity - 0.5169 51.69%
UGT catelyzed + 0.6159 61.59%
Carcinogenicity (binary) - 0.7922 79.22%
Carcinogenicity (trinary) Non-required 0.4922 49.22%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9526 95.26%
Skin irritation - 0.7586 75.86%
Skin corrosion - 0.9176 91.76%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6026 60.26%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.6639 66.39%
skin sensitisation - 0.8155 81.55%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5909 59.09%
Acute Oral Toxicity (c) III 0.5657 56.57%
Estrogen receptor binding - 0.4829 48.29%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.7353 73.53%
Glucocorticoid receptor binding + 0.6427 64.27%
Aromatase binding + 0.6821 68.21%
PPAR gamma + 0.6699 66.99%
Honey bee toxicity - 0.8060 80.60%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.7115 71.15%

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 98.94% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.37% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.23% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.79% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.44% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.29% 91.24%
CHEMBL230 P35354 Cyclooxygenase-2 89.15% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.14% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.63% 91.07%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.54% 81.11%
CHEMBL255 P29275 Adenosine A2b receptor 87.40% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 86.10% 94.75%
CHEMBL4208 P20618 Proteasome component C5 85.83% 90.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.57% 89.67%
CHEMBL2581 P07339 Cathepsin D 84.21% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.39% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 83.21% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.20% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.61% 95.56%
CHEMBL5028 O14672 ADAM10 82.15% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.86% 96.90%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.82% 96.39%
CHEMBL202 P00374 Dihydrofolate reductase 81.62% 89.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.36% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.28% 92.88%

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 10050645
LOTUS LTS0198780
wikiData Q27154923