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24-[4,5-Dihydroxy-3-(14-methylpentadecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

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 a6c2d9d6-4165-42f6-b615-797165bf6c47
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 24-[4,5-dihydroxy-3-(14-methylpentadecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H74O9/c1-38(2)25-17-15-13-11-9-10-12-14-16-18-36-46(53)59-48-47(54)45(52)37-58-51(48)60-50(57)44(8)35-24-33-42(6)31-22-29-40(4)27-20-19-26-39(3)28-21-30-41(5)32-23-34-43(7)49(55)56/h19-24,26-35,38,45,47-48,51-52,54H,9-18,25,36-37H2,1-8H3,(H,55,56)
InChI Key YVAXHWBPVRRIEV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H74O9
Molecular Weight 831.10 g/mol
Exact Mass 830.53328393 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 15.10
Atomic LogP (AlogP) 11.40
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 24-[4,5-Dihydroxy-3-(14-methylpentadecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8790 87.90%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.9173 91.73%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8809 88.09%
OATP1B3 inhibitior + 0.9145 91.45%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior + 0.9946 99.46%
P-glycoprotein inhibitior + 0.7627 76.27%
P-glycoprotein substrate + 0.5488 54.88%
CYP3A4 substrate + 0.6701 67.01%
CYP2C9 substrate - 0.8117 81.17%
CYP2D6 substrate - 0.8898 88.98%
CYP3A4 inhibition - 0.6954 69.54%
CYP2C9 inhibition - 0.8544 85.44%
CYP2C19 inhibition - 0.8015 80.15%
CYP2D6 inhibition - 0.9138 91.38%
CYP1A2 inhibition - 0.7505 75.05%
CYP2C8 inhibition - 0.7054 70.54%
CYP inhibitory promiscuity - 0.9788 97.88%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7307 73.07%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.7220 72.20%
Skin corrosion - 0.9642 96.42%
Ames mutagenesis - 0.6178 61.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7204 72.04%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5244 52.44%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8936 89.36%
Acute Oral Toxicity (c) III 0.5861 58.61%
Estrogen receptor binding + 0.8409 84.09%
Androgen receptor binding - 0.5208 52.08%
Thyroid receptor binding + 0.5741 57.41%
Glucocorticoid receptor binding + 0.7048 70.48%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7476 74.76%
Honey bee toxicity - 0.8400 84.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5170 51.70%
Fish aquatic toxicity + 0.9676 96.76%

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 97.02% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.09% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.83% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.01% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.38% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.14% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.29% 98.75%
CHEMBL325 Q13547 Histone deacetylase 1 91.56% 95.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.24% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 89.65% 92.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.61% 85.31%
CHEMBL4040 P28482 MAP kinase ERK2 88.69% 83.82%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.65% 97.47%
CHEMBL230 P35354 Cyclooxygenase-2 87.31% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.15% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.83% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 85.27% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.71% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.81% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.61% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.54% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.67% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.52% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.45% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.35% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.20% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 80.56% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.53% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.51% 91.19%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.47% 87.16%

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 163063165
LOTUS LTS0140613
wikiData Q104202117