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Echinolactone A

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 2d9ba545-9d2e-4880-b349-79193798e776
Taxonomy Benzenoids > Indanes > Indanones
IUPAC Name 5,7,7-trimethyl-4,6-dihydro-3H-cyclopenta[g]isochromene-1,8-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)11(9)6-10-12(8)7-15(2,3)13(10)16/h6H,4-5,7H2,1-3H3
InChI Key VUAIYBIBQXIJKV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16O3
Molecular Weight 244.28 g/mol
Exact Mass 244.109944368 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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5,7,7-trimethyl-4,6-dihydro-3H-cyclopenta[g]isochromene-1,8-dione

2D Structure

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2D Structure of Echinolactone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 + 0.8655 86.55%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8161 81.61%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8802 88.02%
OATP1B3 inhibitior + 0.9742 97.42%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.8589 85.89%
P-glycoprotein inhibitior - 0.9228 92.28%
P-glycoprotein substrate - 0.9272 92.72%
CYP3A4 substrate + 0.5269 52.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8481 84.81%
CYP3A4 inhibition - 0.8551 85.51%
CYP2C9 inhibition - 0.5816 58.16%
CYP2C19 inhibition - 0.5998 59.98%
CYP2D6 inhibition - 0.9076 90.76%
CYP1A2 inhibition - 0.6006 60.06%
CYP2C8 inhibition - 0.8792 87.92%
CYP inhibitory promiscuity - 0.9171 91.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6297 62.97%
Eye corrosion - 0.9894 98.94%
Eye irritation + 0.6754 67.54%
Skin irritation - 0.7091 70.91%
Skin corrosion - 0.8959 89.59%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7495 74.95%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.7598 75.98%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.6469 64.69%
Acute Oral Toxicity (c) III 0.5039 50.39%
Estrogen receptor binding - 0.5982 59.82%
Androgen receptor binding + 0.6585 65.85%
Thyroid receptor binding - 0.6511 65.11%
Glucocorticoid receptor binding - 0.6939 69.39%
Aromatase binding - 0.7668 76.68%
PPAR gamma - 0.5560 55.60%
Honey bee toxicity - 0.8965 89.65%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9786 97.86%

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 96.84% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.27% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.63% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.78% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.75% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.98% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.05% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 81.83% 89.63%

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 11593941
LOTUS LTS0238611
wikiData Q77518342