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(S)-Pterosin K

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 9122092e-445e-4b29-8244-80f52318986c
Taxonomy Benzenoids > Indanes > Indanones
IUPAC Name 6-(2-chloroethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3
InChI Key PIZARWYEACWLJN-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H19ClO2
Molecular Weight 266.76 g/mol
Exact Mass 266.1073575 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.82
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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Pterosin K
6-(2-chloroethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

2D Structure

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2D Structure of (S)-Pterosin K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9353 93.53%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6109 61.09%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6314 63.14%
BSEP inhibitior - 0.5595 55.95%
P-glycoprotein inhibitior - 0.9417 94.17%
P-glycoprotein substrate - 0.8788 87.88%
CYP3A4 substrate + 0.5462 54.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8008 80.08%
CYP3A4 inhibition - 0.8182 81.82%
CYP2C9 inhibition - 0.7164 71.64%
CYP2C19 inhibition - 0.6655 66.55%
CYP2D6 inhibition - 0.9088 90.88%
CYP1A2 inhibition + 0.6944 69.44%
CYP2C8 inhibition - 0.8869 88.69%
CYP inhibitory promiscuity - 0.9077 90.77%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7144 71.44%
Carcinogenicity (trinary) Non-required 0.5803 58.03%
Eye corrosion - 0.9566 95.66%
Eye irritation + 0.7356 73.56%
Skin irritation - 0.6858 68.58%
Skin corrosion - 0.9090 90.90%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7531 75.31%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.6157 61.57%
skin sensitisation - 0.5995 59.95%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6725 67.25%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5655 56.55%
Acute Oral Toxicity (c) III 0.6583 65.83%
Estrogen receptor binding - 0.6913 69.13%
Androgen receptor binding + 0.6318 63.18%
Thyroid receptor binding + 0.5569 55.69%
Glucocorticoid receptor binding - 0.4770 47.70%
Aromatase binding - 0.7159 71.59%
PPAR gamma + 0.5361 53.61%
Honey bee toxicity - 0.9429 94.29%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8965 89.65%

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 97.64% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.51% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.93% 86.33%
CHEMBL4208 P20618 Proteasome component C5 89.85% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.94% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.83% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.06% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 82.94% 94.73%
CHEMBL240 Q12809 HERG 81.43% 89.76%
CHEMBL1871 P10275 Androgen Receptor 80.83% 96.43%

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.
Pteridium aquilinum

Cross-Links

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PubChem 5320787
LOTUS LTS0139887
wikiData Q105209812