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[15-[1-(2-Hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate

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 4029e53d-baa9-491b-b9e5-8c1c3b86659e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
SMILES (Canonical) CC(C1CC2(C(O2)(C(O1)O)C)C)C3C(CC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C)OC(=O)C
SMILES (Isomeric) CC(C1CC2(C(O2)(C(O1)O)C)C)C3C(CC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C)OC(=O)C
InChI InChI=1S/C30H42O7/c1-15(21-14-27(4)29(6,37-27)25(33)35-21)24-20(34-16(2)31)13-19-17-12-23-30(36-23)10-7-8-22(32)28(30,5)18(17)9-11-26(19,24)3/h7-8,15,17-21,23-25,33H,9-14H2,1-6H3
InChI Key MYXQLZRXBHWFOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O7
Molecular Weight 514.60 g/mol
Exact Mass 514.29305367 g/mol
Topological Polar Surface Area (TPSA) 97.90 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.95
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [15-[1-(2-Hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9157 91.57%
Caco-2 - 0.7032 70.32%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7038 70.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8762 87.62%
OATP1B3 inhibitior + 0.8111 81.11%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9520 95.20%
P-glycoprotein inhibitior + 0.7185 71.85%
P-glycoprotein substrate + 0.6015 60.15%
CYP3A4 substrate + 0.7405 74.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8890 88.90%
CYP3A4 inhibition - 0.8732 87.32%
CYP2C9 inhibition - 0.9147 91.47%
CYP2C19 inhibition - 0.8975 89.75%
CYP2D6 inhibition - 0.9587 95.87%
CYP1A2 inhibition - 0.6287 62.87%
CYP2C8 inhibition + 0.6313 63.13%
CYP inhibitory promiscuity - 0.9692 96.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6213 62.13%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9490 94.90%
Skin irritation - 0.5203 52.03%
Skin corrosion - 0.8872 88.72%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6853 68.53%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6376 63.76%
skin sensitisation - 0.8556 85.56%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6232 62.32%
Acute Oral Toxicity (c) IV 0.2928 29.28%
Estrogen receptor binding + 0.8119 81.19%
Androgen receptor binding + 0.7477 74.77%
Thyroid receptor binding + 0.5983 59.83%
Glucocorticoid receptor binding + 0.8093 80.93%
Aromatase binding + 0.7943 79.43%
PPAR gamma + 0.6831 68.31%
Honey bee toxicity - 0.7169 71.69%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9780 97.80%

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 97.89% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.86% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.36% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.12% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.22% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.55% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.11% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.69% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.45% 94.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.56% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 87.21% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.04% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.69% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.29% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.18% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.35% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.84% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.36% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.94% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.83% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.36% 92.62%
CHEMBL259 P32245 Melanocortin receptor 4 81.56% 95.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.06% 100.00%

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.
Physalis virginiana

Cross-Links

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PubChem 75171416
LOTUS LTS0009166
wikiData Q105175296