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Enaminomycin A

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 52699be1-c55c-42fb-8e7a-6f9be1423c33
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (1S,6R)-2-hydroxy-4-imino-5-oxo-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H5NO5/c8-2-1(7(11)12)3(9)5-6(13-5)4(2)10/h5-6,8-9H,(H,11,12)/t5-,6+/m1/s1
InChI Key QJFZKSRLKQBTDQ-RITPCOANSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C7H5NO5
Molecular Weight 183.12 g/mol
Exact Mass 183.01677226 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.75
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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SCHEMBL13612144

2D Structure

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2D Structure of Enaminomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7418 74.18%
Caco-2 - 0.9335 93.35%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4054 40.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9158 91.58%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9734 97.34%
P-glycoprotein inhibitior - 0.9246 92.46%
P-glycoprotein substrate - 0.9778 97.78%
CYP3A4 substrate - 0.6466 64.66%
CYP2C9 substrate - 0.6212 62.12%
CYP2D6 substrate - 0.8936 89.36%
CYP3A4 inhibition - 0.9421 94.21%
CYP2C9 inhibition - 0.9067 90.67%
CYP2C19 inhibition - 0.7430 74.30%
CYP2D6 inhibition - 0.9071 90.71%
CYP1A2 inhibition - 0.8286 82.86%
CYP2C8 inhibition - 0.9549 95.49%
CYP inhibitory promiscuity - 0.9294 92.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8443 84.43%
Carcinogenicity (trinary) Non-required 0.6383 63.83%
Eye corrosion - 0.9770 97.70%
Eye irritation + 0.6394 63.94%
Skin irritation - 0.6392 63.92%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7738 77.38%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6533 65.33%
skin sensitisation - 0.7798 77.98%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6047 60.47%
Acute Oral Toxicity (c) III 0.4363 43.63%
Estrogen receptor binding - 0.5274 52.74%
Androgen receptor binding + 0.5317 53.17%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.7111 71.11%
Aromatase binding - 0.8527 85.27%
PPAR gamma + 0.6255 62.55%
Honey bee toxicity - 0.9603 96.03%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.7117 71.17%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.19% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.72% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.20% 99.23%
CHEMBL2581 P07339 Cathepsin D 81.91% 98.95%

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 135554487
LOTUS LTS0040576
wikiData Q105222636