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Methyl 20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-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 d80b0e00-0ff5-4ced-8f17-954817f427d2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl 20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O8/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8)37(49-40)15-16-39(7)36(48-39)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)47-9/h17,23-24,26,28,30-31,35-37,45H,10-16,18-22H2,1-9H3
InChI Key NAINEJISFQGSGR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O8
Molecular Weight 682.90 g/mol
Exact Mass 682.44446893 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 7.29
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-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 + 0.9733 97.33%
Caco-2 - 0.7985 79.85%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7689 76.89%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9859 98.59%
P-glycoprotein inhibitior + 0.8096 80.96%
P-glycoprotein substrate + 0.7335 73.35%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8504 85.04%
CYP3A4 inhibition - 0.5349 53.49%
CYP2C9 inhibition - 0.7917 79.17%
CYP2C19 inhibition - 0.8366 83.66%
CYP2D6 inhibition - 0.9361 93.61%
CYP1A2 inhibition - 0.6590 65.90%
CYP2C8 inhibition + 0.5854 58.54%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed - 1.0000 100.00%
Carcinogenicity (binary) - 0.8543 85.43%
Carcinogenicity (trinary) Non-required 0.5232 52.32%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.5197 51.97%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5921 59.21%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.6031 60.31%
skin sensitisation - 0.7679 76.79%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5071 50.71%
Acute Oral Toxicity (c) III 0.5226 52.26%
Estrogen receptor binding + 0.7555 75.55%
Androgen receptor binding + 0.7539 75.39%
Thyroid receptor binding - 0.5692 56.92%
Glucocorticoid receptor binding + 0.8154 81.54%
Aromatase binding + 0.7272 72.72%
PPAR gamma + 0.6360 63.60%
Honey bee toxicity - 0.7397 73.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9619 96.19%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.95% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.08% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.89% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.43% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.97% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.93% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.56% 93.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.03% 93.04%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.57% 94.33%
CHEMBL5028 O14672 ADAM10 86.54% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.48% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.18% 99.23%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.61% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.23% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.21% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.09% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.02% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.82% 96.47%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.20% 90.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.12% 96.77%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.06% 95.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.01% 89.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.51% 97.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.94% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.65% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.13% 96.38%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.68% 97.47%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.05% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163018307
LOTUS LTS0185426
wikiData Q105176333