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Methyl 10-acetyloxy-4-hydroxy-15-[3-(2-hydroxypropan-2-yl)-4-oxocyclopent-2-en-1-yl]-2,7,11,16-tetramethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-ene-7-carboxylate

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 ae0850b1-8c44-46e0-9e16-f4b8db0398b7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 10-acetyloxy-4-hydroxy-15-[3-(2-hydroxypropan-2-yl)-4-oxocyclopent-2-en-1-yl]-2,7,11,16-tetramethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-ene-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H48O8/c1-18(34)41-26-15-25-31(5,16-27(36)40-17-32(25,6)28(37)39-8)24-11-12-30(4)20(9-10-23(30)33(24,26)7)19-13-21(22(35)14-19)29(2,3)38/h10,13,19-20,24-27,36,38H,9,11-12,14-17H2,1-8H3
InChI Key GRXFUJSSMQEJAK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48O8
Molecular Weight 572.70 g/mol
Exact Mass 572.33491849 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.52
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 10-acetyloxy-4-hydroxy-15-[3-(2-hydroxypropan-2-yl)-4-oxocyclopent-2-en-1-yl]-2,7,11,16-tetramethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-ene-7-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 - 0.7230 72.30%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8641 86.41%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8312 83.12%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7907 79.07%
BSEP inhibitior + 0.8874 88.74%
P-glycoprotein inhibitior + 0.7706 77.06%
P-glycoprotein substrate + 0.6036 60.36%
CYP3A4 substrate + 0.7567 75.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9096 90.96%
CYP3A4 inhibition - 0.8098 80.98%
CYP2C9 inhibition - 0.6377 63.77%
CYP2C19 inhibition - 0.8663 86.63%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.7296 72.96%
CYP2C8 inhibition + 0.6758 67.58%
CYP inhibitory promiscuity - 0.9141 91.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5896 58.96%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9315 93.15%
Skin irritation - 0.5899 58.99%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.5664 56.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6492 64.92%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8659 86.59%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4802 48.02%
Acute Oral Toxicity (c) I 0.4680 46.80%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding + 0.7007 70.07%
Thyroid receptor binding + 0.5795 57.95%
Glucocorticoid receptor binding + 0.8263 82.63%
Aromatase binding + 0.7544 75.44%
PPAR gamma + 0.6362 63.62%
Honey bee toxicity - 0.5890 58.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9923 99.23%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.88% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.44% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.21% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.45% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.44% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.93% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.44% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.84% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.72% 97.14%
CHEMBL5028 O14672 ADAM10 88.51% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.08% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.74% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.13% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.87% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.53% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.35% 99.23%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.32% 89.05%
CHEMBL340 P08684 Cytochrome P450 3A4 85.71% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.55% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.03% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.33% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.90% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.56% 95.71%
CHEMBL259 P32245 Melanocortin receptor 4 81.57% 95.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.44% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.01% 95.89%

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.
Dysoxylum acutangulum

Cross-Links

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PubChem 74951603
LOTUS LTS0250674
wikiData Q105016811