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Chrysanthenone epoxide

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 3cbffa08-c21f-4f64-95fe-c648e7f50f63
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name 2,8,8-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-7-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H14O2/c1-9(2)5-4-6-10(3,12-6)8(9)7(5)11/h5-6,8H,4H2,1-3H3
InChI Key MJKUEDLCFFNGOC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14O2
Molecular Weight 166.22 g/mol
Exact Mass 166.099379685 g/mol
Topological Polar Surface Area (TPSA) 29.60 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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MJKUEDLCFFNGOC-UHFFFAOYSA-N
Q67879776

2D Structure

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2D Structure of Chrysanthenone epoxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 - 0.5829 58.29%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.4779 47.79%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.9198 91.98%
OATP1B3 inhibitior + 0.9721 97.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9312 93.12%
P-glycoprotein inhibitior - 0.9495 94.95%
P-glycoprotein substrate - 0.9394 93.94%
CYP3A4 substrate - 0.5246 52.46%
CYP2C9 substrate - 0.7818 78.18%
CYP2D6 substrate - 0.7896 78.96%
CYP3A4 inhibition - 0.9264 92.64%
CYP2C9 inhibition - 0.7193 71.93%
CYP2C19 inhibition - 0.5113 51.13%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.6573 65.73%
CYP2C8 inhibition - 0.9805 98.05%
CYP inhibitory promiscuity - 0.9268 92.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8413 84.13%
Carcinogenicity (trinary) Non-required 0.5078 50.78%
Eye corrosion - 0.9078 90.78%
Eye irritation + 0.9494 94.94%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9128 91.28%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6785 67.85%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.7950 79.50%
skin sensitisation + 0.5597 55.97%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.8476 84.76%
Acute Oral Toxicity (c) III 0.5985 59.85%
Estrogen receptor binding - 0.5955 59.55%
Androgen receptor binding - 0.6327 63.27%
Thyroid receptor binding - 0.7766 77.66%
Glucocorticoid receptor binding - 0.7999 79.99%
Aromatase binding - 0.8362 83.62%
PPAR gamma - 0.7422 74.22%
Honey bee toxicity - 0.7648 76.48%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity - 0.4657 46.57%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.34% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.91% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.84% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.53% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.47% 97.28%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.29% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.58% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.40% 96.21%

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 91750184
LOTUS LTS0267265
wikiData Q67879776