PlantaeDB Logo
Login Sign-up

Trichodenone B

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

Top
Internal ID f3cda075-95ee-4346-b61e-93a040e69da4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name (4R)-2-chloro-4-hydroxy-4-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H9ClO3/c1-4(9)7(11)2-5(8)6(10)3-7/h2,4,9,11H,3H2,1H3/t4-,7+/m1/s1
InChI Key YEJGJTJOGAXENH-FBCQKBJTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C7H9ClO3
Molecular Weight 176.60 g/mol
Exact Mass 176.0240218 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.19
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
SCHEMBL20199932
(4R)-2-Chloro-4-hydroxy-4-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one

2D Structure

Top
2D Structure of Trichodenone B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.5211 52.11%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8146 81.46%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.9644 96.44%
OATP1B3 inhibitior + 0.9577 95.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9522 95.22%
P-glycoprotein inhibitior - 0.9727 97.27%
P-glycoprotein substrate - 0.9678 96.78%
CYP3A4 substrate - 0.6144 61.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.9607 96.07%
CYP2C9 inhibition - 0.8304 83.04%
CYP2C19 inhibition - 0.7857 78.57%
CYP2D6 inhibition - 0.9019 90.19%
CYP1A2 inhibition - 0.8767 87.67%
CYP2C8 inhibition - 0.9927 99.27%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8005 80.05%
Carcinogenicity (trinary) Non-required 0.4899 48.99%
Eye corrosion - 0.9494 94.94%
Eye irritation - 0.5124 51.24%
Skin irritation + 0.5346 53.46%
Skin corrosion - 0.6720 67.20%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition - 0.7943 79.43%
Micronuclear - 0.6567 65.67%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation + 0.4830 48.30%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.6462 64.62%
Acute Oral Toxicity (c) III 0.6347 63.47%
Estrogen receptor binding - 0.8860 88.60%
Androgen receptor binding - 0.7597 75.97%
Thyroid receptor binding - 0.8120 81.20%
Glucocorticoid receptor binding - 0.8874 88.74%
Aromatase binding - 0.9258 92.58%
PPAR gamma - 0.6231 62.31%
Honey bee toxicity - 0.9493 94.93%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8507 85.07%

Targets

Top

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 95.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.22% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.35% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.58% 94.45%
CHEMBL4208 P20618 Proteasome component C5 89.00% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.82% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.57% 85.14%

Plants that contains it

Top
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

Top
PubChem 10797376
LOTUS LTS0033099
wikiData Q105347274