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Spoxazomicin D

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 91e55a1f-a4e1-494c-9e01-16a3e1c05c09
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H10N2O3/c11-9(14)7-5-15-10(12-7)6-3-1-2-4-8(6)13/h1-4,7,13H,5H2,(H2,11,14)/t7-/m0/s1
InChI Key PRJODGFJIQLCGL-ZETCQYMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H10N2O3
Molecular Weight 206.20 g/mol
Exact Mass 206.06914219 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.02
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEMBL4069248

2D Structure

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2D Structure of Spoxazomicin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 - 0.6280 62.80%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8242 82.42%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.9542 95.42%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7383 73.83%
P-glycoprotein inhibitior - 0.9758 97.58%
P-glycoprotein substrate - 0.9055 90.55%
CYP3A4 substrate - 0.5890 58.90%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8596 85.96%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.9073 90.73%
CYP2C19 inhibition - 0.7558 75.58%
CYP2D6 inhibition - 0.8785 87.85%
CYP1A2 inhibition + 0.5063 50.63%
CYP2C8 inhibition - 0.7263 72.63%
CYP inhibitory promiscuity - 0.9024 90.24%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.7322 73.22%
Eye corrosion - 0.9899 98.99%
Eye irritation + 0.5252 52.52%
Skin irritation - 0.7926 79.26%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7534 75.34%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.7798 77.98%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5670 56.70%
Acute Oral Toxicity (c) III 0.6487 64.87%
Estrogen receptor binding - 0.5462 54.62%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6451 64.51%
Glucocorticoid receptor binding - 0.6081 60.81%
Aromatase binding - 0.7052 70.52%
PPAR gamma + 0.7605 76.05%
Honey bee toxicity - 0.9418 94.18%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.7967 79.67%

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 96.27% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.48% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.48% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.69% 99.23%
CHEMBL2581 P07339 Cathepsin D 84.61% 98.95%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.53% 83.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.01% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.15% 86.33%

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 137634031
LOTUS LTS0118201
wikiData Q105213752