4-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

Details

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Internal ID ba007cf5-c556-4b3f-9874-39fa6b0d734b
Taxonomy Benzenoids > Indanes > Indanones
IUPAC Name 4-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
SMILES (Canonical) CC1CC2=C(C1=O)C(=C(C(=C2O)C)CCO)C
SMILES (Isomeric) CC1CC2=C(C1=O)C(=C(C(=C2O)C)CCO)C
InChI InChI=1S/C14H18O3/c1-7-6-11-12(13(7)16)8(2)10(4-5-15)9(3)14(11)17/h7,15,17H,4-6H2,1-3H3
InChI Key QXFUIMCTCZCFJY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H18O3
Molecular Weight 234.29 g/mol
Exact Mass 234.125594432 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one

2D Structure

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2D Structure of 4-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

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 + 0.7832 78.32%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8208 82.08%
OATP2B1 inhibitior - 0.8489 84.89%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6602 66.02%
BSEP inhibitior - 0.9175 91.75%
P-glycoprotein inhibitior - 0.9304 93.04%
P-glycoprotein substrate - 0.7855 78.55%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.8003 80.03%
CYP3A4 inhibition - 0.7903 79.03%
CYP2C9 inhibition - 0.8040 80.40%
CYP2C19 inhibition - 0.8674 86.74%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition + 0.8738 87.38%
CYP2C8 inhibition - 0.9108 91.08%
CYP inhibitory promiscuity - 0.8109 81.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6674 66.74%
Eye corrosion - 0.9899 98.99%
Eye irritation + 0.8646 86.46%
Skin irritation - 0.6204 62.04%
Skin corrosion - 0.9101 91.01%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6894 68.94%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5037 50.37%
skin sensitisation - 0.6411 64.11%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7838 78.38%
Acute Oral Toxicity (c) III 0.6681 66.81%
Estrogen receptor binding - 0.6457 64.57%
Androgen receptor binding - 0.5110 51.10%
Thyroid receptor binding - 0.5314 53.14%
Glucocorticoid receptor binding + 0.5769 57.69%
Aromatase binding - 0.8409 84.09%
PPAR gamma - 0.7096 70.96%
Honey bee toxicity - 0.9484 94.84%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8868 88.68%

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
CHEMBL240 Q12809 HERG 96.68% 89.76%
CHEMBL2581 P07339 Cathepsin D 94.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.22% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 88.84% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.57% 96.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.33% 96.37%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.25% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.01% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.08% 94.00%
CHEMBL217 P14416 Dopamine D2 receptor 82.72% 95.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.35% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.90% 85.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.65% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.58% 86.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%

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.
Onychium japonicum

Cross-Links

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PubChem 14104894
LOTUS LTS0107932
wikiData Q105229589