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Methyl 19-hydroxy-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22-oxatetracyclo[16.13.0.02,15.021,23]hentriaconta-17,26,30-triene-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 a9e10a02-2593-4abb-afd3-cbe729d12e8c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl 19-hydroxy-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22-oxatetracyclo[16.13.0.02,15.021,23]hentriaconta-17,26,30-triene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O7/c1-24(2)30-21-33(42)28(6)15-11-14-27(5)19-34(43)31-20-29(7)38-32(41(31,23-35(30)44)39(46)47-9)18-26(4)13-10-12-25(3)16-17-37-40(8,48-37)22-36(38)45/h12,18,24,27-28,30-32,36-37,45H,10-11,13-17,19-23H2,1-9H3
InChI Key BZRSSWIAURBPCB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O7
Molecular Weight 666.90 g/mol
Exact Mass 666.44955431 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 8.08
H-Bond Acceptor 7
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 19-hydroxy-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22-oxatetracyclo[16.13.0.02,15.021,23]hentriaconta-17,26,30-triene-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 + 0.9810 98.10%
Caco-2 - 0.7654 76.54%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7756 77.56%
OATP2B1 inhibitior - 0.7201 72.01%
OATP1B1 inhibitior + 0.8560 85.60%
OATP1B3 inhibitior + 0.9486 94.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior + 0.8397 83.97%
P-glycoprotein substrate + 0.7159 71.59%
CYP3A4 substrate + 0.7201 72.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8504 85.04%
CYP3A4 inhibition + 0.5141 51.41%
CYP2C9 inhibition - 0.7388 73.88%
CYP2C19 inhibition - 0.8144 81.44%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.5312 53.12%
CYP2C8 inhibition + 0.6080 60.80%
CYP inhibitory promiscuity - 0.9585 95.85%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8843 88.43%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9208 92.08%
Skin irritation - 0.5198 51.98%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.6031 60.31%
skin sensitisation - 0.7303 73.03%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4651 46.51%
Acute Oral Toxicity (c) III 0.5082 50.82%
Estrogen receptor binding + 0.8002 80.02%
Androgen receptor binding + 0.7348 73.48%
Thyroid receptor binding - 0.5163 51.63%
Glucocorticoid receptor binding + 0.8333 83.33%
Aromatase binding + 0.6783 67.83%
PPAR gamma + 0.6173 61.73%
Honey bee toxicity - 0.7275 72.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9760 97.60%

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 97.99% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.36% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.16% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.08% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.30% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.64% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.29% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.91% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.57% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.07% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.78% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.68% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.60% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.49% 97.25%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.76% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.43% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.65% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.01% 91.19%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.39% 97.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.24% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.07% 96.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.63% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.58% 91.07%
CHEMBL5028 O14672 ADAM10 82.38% 97.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.09% 90.93%
CHEMBL5255 O00206 Toll-like receptor 4 81.90% 92.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.26% 94.78%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.99% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.49% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.13% 95.89%

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 162914451
LOTUS LTS0246249
wikiData Q104950657