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Trichosorbicillin H

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 409cc6ef-f884-4403-b369-5b4fb28bacb5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 4-(2,4-dihydroxy-5-methylphenyl)-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H12O5/c1-6-4-7(10(14)5-9(6)13)8(12)2-3-11(15)16/h4-5,13-14H,2-3H2,1H3,(H,15,16)
InChI Key NWXNGGQNAGTBJM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12O5
Molecular Weight 224.21 g/mol
Exact Mass 224.06847348 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.45
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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CHEMBL4517701

2D Structure

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2D Structure of Trichosorbicillin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8383 83.83%
Caco-2 + 0.6557 65.57%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.8735 87.35%
OATP2B1 inhibitior - 0.8531 85.31%
OATP1B1 inhibitior + 0.9060 90.60%
OATP1B3 inhibitior + 0.9572 95.72%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9251 92.51%
P-glycoprotein inhibitior - 0.9857 98.57%
P-glycoprotein substrate - 0.9598 95.98%
CYP3A4 substrate - 0.7139 71.39%
CYP2C9 substrate + 0.5701 57.01%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition - 0.8097 80.97%
CYP2C9 inhibition - 0.8254 82.54%
CYP2C19 inhibition - 0.8942 89.42%
CYP2D6 inhibition - 0.9287 92.87%
CYP1A2 inhibition - 0.9053 90.53%
CYP2C8 inhibition - 0.9238 92.38%
CYP inhibitory promiscuity - 0.9582 95.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8222 82.22%
Carcinogenicity (trinary) Non-required 0.7901 79.01%
Eye corrosion - 0.9714 97.14%
Eye irritation + 0.9654 96.54%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.6657 66.57%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8834 88.34%
Micronuclear - 0.5782 57.82%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.6969 69.69%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7993 79.93%
Acute Oral Toxicity (c) III 0.6657 66.57%
Estrogen receptor binding - 0.7574 75.74%
Androgen receptor binding - 0.8431 84.31%
Thyroid receptor binding - 0.8490 84.90%
Glucocorticoid receptor binding - 0.4916 49.16%
Aromatase binding - 0.7717 77.17%
PPAR gamma - 0.6217 62.17%
Honey bee toxicity - 0.9826 98.26%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.8700 87.00%
Fish aquatic toxicity + 0.8377 83.77%

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
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.19% 91.11%
CHEMBL4208 P20618 Proteasome component C5 91.11% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.64% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.08% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.62% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.71% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.67% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 83.97% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.18% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145720836
LOTUS LTS0086764
wikiData Q104180100