(5-Acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate

Details

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Internal ID e034a814-df92-4bb6-ac47-e5548413bc0a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
IUPAC Name (5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate
SMILES (Canonical) CC1CCC(C2(C13CC(CC2OC(=O)C4C(O4)C5=CC=CC=C5)C(O3)(C)C)C)OC(=O)C
SMILES (Isomeric) CC1CCC(C2(C13CC(CC2OC(=O)C4C(O4)C5=CC=CC=C5)C(O3)(C)C)C)OC(=O)C
InChI InChI=1S/C26H34O6/c1-15-11-12-19(29-16(2)27)25(5)20(13-18-14-26(15,25)32-24(18,3)4)30-23(28)22-21(31-22)17-9-7-6-8-10-17/h6-10,15,18-22H,11-14H2,1-5H3
InChI Key UVQBFVAQOIQSEE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O6
Molecular Weight 442.50 g/mol
Exact Mass 442.23553880 g/mol
Topological Polar Surface Area (TPSA) 74.40 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5-Acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9864 98.64%
Caco-2 - 0.7175 71.75%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7432 74.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6153 61.53%
P-glycoprotein inhibitior + 0.6944 69.44%
P-glycoprotein substrate - 0.6994 69.94%
CYP3A4 substrate + 0.6703 67.03%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.8206 82.06%
CYP3A4 inhibition + 0.6846 68.46%
CYP2C9 inhibition - 0.7260 72.60%
CYP2C19 inhibition - 0.6892 68.92%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.8097 80.97%
CYP2C8 inhibition + 0.6647 66.47%
CYP inhibitory promiscuity - 0.8918 89.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5475 54.75%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.7052 70.52%
Skin corrosion - 0.8857 88.57%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4247 42.47%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8433 84.33%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.7657 76.57%
Acute Oral Toxicity (c) III 0.4280 42.80%
Estrogen receptor binding + 0.8912 89.12%
Androgen receptor binding + 0.6509 65.09%
Thyroid receptor binding + 0.6157 61.57%
Glucocorticoid receptor binding + 0.7554 75.54%
Aromatase binding + 0.7159 71.59%
PPAR gamma + 0.7686 76.86%
Honey bee toxicity - 0.8303 83.03%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9961 99.61%

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 97.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.53% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.23% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.10% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.29% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.94% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.84% 94.23%
CHEMBL5028 O14672 ADAM10 84.86% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.72% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.71% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.66% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 84.17% 90.17%
CHEMBL2581 P07339 Cathepsin D 83.31% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.66% 89.00%

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.
Celastrus gemmata

Cross-Links

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PubChem 14757794
LOTUS LTS0108197
wikiData Q105280038