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Trichodenone C

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 128fa3ea-351f-42ae-ade7-cf9f2b8fe516
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones > Alpha-chloroketones
IUPAC Name 2-chloro-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one
SMILES (Canonical) CC(C1=C(C(=O)CC1)Cl)O
SMILES (Isomeric) C[C@H](C1=C(C(=O)CC1)Cl)O
InChI InChI=1S/C7H9ClO2/c1-4(9)5-2-3-6(10)7(5)8/h4,9H,2-3H2,1H3/t4-/m1/s1
InChI Key ZUSUSTINOYQGKF-SCSAIBSYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C7H9ClO2
Molecular Weight 160.60 g/mol
Exact Mass 160.0291072 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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SCHEMBL20199907
2-Chloro-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one

2D Structure

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2D Structure of Trichodenone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 - 0.5523 55.23%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8025 80.25%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.9593 95.93%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9488 94.88%
P-glycoprotein inhibitior - 0.9730 97.30%
P-glycoprotein substrate - 0.9820 98.20%
CYP3A4 substrate - 0.6640 66.40%
CYP2C9 substrate - 0.7880 78.80%
CYP2D6 substrate - 0.8359 83.59%
CYP3A4 inhibition - 0.8802 88.02%
CYP2C9 inhibition - 0.7197 71.97%
CYP2C19 inhibition - 0.7228 72.28%
CYP2D6 inhibition - 0.8600 86.00%
CYP1A2 inhibition - 0.7680 76.80%
CYP2C8 inhibition - 0.9947 99.47%
CYP inhibitory promiscuity - 0.7985 79.85%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7845 78.45%
Carcinogenicity (trinary) Non-required 0.5232 52.32%
Eye corrosion - 0.8508 85.08%
Eye irritation + 0.9353 93.53%
Skin irritation + 0.4938 49.38%
Skin corrosion - 0.7507 75.07%
Ames mutagenesis - 0.5164 51.64%
Human Ether-a-go-go-Related Gene inhibition - 0.7759 77.59%
Micronuclear - 0.8726 87.26%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation + 0.5231 52.31%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7723 77.23%
Estrogen receptor binding - 0.8884 88.84%
Androgen receptor binding - 0.8967 89.67%
Thyroid receptor binding - 0.7767 77.67%
Glucocorticoid receptor binding - 0.8127 81.27%
Aromatase binding - 0.9317 93.17%
PPAR gamma - 0.5203 52.03%
Honey bee toxicity - 0.9018 90.18%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8444 84.44%

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 94.09% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.31% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.23% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.11% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.16% 90.71%

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 10844704
LOTUS LTS0264032
wikiData Q105384102