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methyl (1S,5R,8S,11R,15S,18S,19R,20E,24S,26S,29R,30S)-30-hydroxy-3,11,15,21,26,30-hexamethyl-7,10,17-trioxo-8-propan-2-yl-25,32-dioxapentacyclo[27.2.1.02,19.05,18.024,26]dotriaconta-2,20-diene-5-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 478fffda-3b47-418b-974f-247931cba0c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (1S,5R,8S,11R,15S,18S,19R,20E,24S,26S,29R,30S)-30-hydroxy-3,11,15,21,26,30-hexamethyl-7,10,17-trioxo-8-propan-2-yl-25,32-dioxapentacyclo[27.2.1.02,19.05,18.024,26]dotriaconta-2,20-diene-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O8/c1-23(2)28-19-30(42)26(5)12-10-11-24(3)18-31(43)37-29-17-25(4)13-14-35-40(8,49-35)16-15-34-39(7,46)22-33(48-34)36(29)27(6)20-41(37,21-32(28)44)38(45)47-9/h17,23-24,26,28-29,33-35,37,46H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29-,33-,34+,35-,37+,39-,40-,41+/m0/s1
InChI Key UGPAFNCBHWUQDF-VGWYOTDRSA-N
Popularity 2 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) 120.00 Ų
XlogP 4.60
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 (1S,5R,8S,11R,15S,18S,19R,20E,24S,26S,29R,30S)-30-hydroxy-3,11,15,21,26,30-hexamethyl-7,10,17-trioxo-8-propan-2-yl-25,32-dioxapentacyclo[27.2.1.02,19.05,18.024,26]dotriaconta-2,20-diene-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9870 98.70%
Caco-2 - 0.7939 79.39%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7789 77.89%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9062 90.62%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.9715 97.15%
P-glycoprotein inhibitior + 0.8174 81.74%
P-glycoprotein substrate + 0.7283 72.83%
CYP3A4 substrate + 0.7291 72.91%
CYP2C9 substrate - 0.8103 81.03%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition + 0.5244 52.44%
CYP2C9 inhibition - 0.6172 61.72%
CYP2C19 inhibition - 0.7735 77.35%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.6181 61.81%
CYP2C8 inhibition + 0.6373 63.73%
CYP inhibitory promiscuity - 0.9362 93.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4416 44.16%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.5387 53.87%
Skin corrosion - 0.9095 90.95%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6091 60.91%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8186 81.86%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5203 52.03%
Acute Oral Toxicity (c) III 0.3122 31.22%
Estrogen receptor binding + 0.7387 73.87%
Androgen receptor binding + 0.7565 75.65%
Thyroid receptor binding - 0.5598 55.98%
Glucocorticoid receptor binding + 0.8077 80.77%
Aromatase binding + 0.6622 66.22%
PPAR gamma + 0.6770 67.70%
Honey bee toxicity - 0.7214 72.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9754 97.54%

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 97.86% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.84% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.25% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.99% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.64% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.38% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.02% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.87% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.60% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.99% 93.04%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.62% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.08% 97.09%
CHEMBL5028 O14672 ADAM10 85.83% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.55% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.91% 91.07%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.88% 94.78%
CHEMBL340 P08684 Cytochrome P450 3A4 82.27% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.18% 96.47%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.94% 99.17%
CHEMBL4302 P08183 P-glycoprotein 1 81.81% 92.98%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.22% 94.00%
CHEMBL4208 P20618 Proteasome component C5 80.88% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.66% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.62% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%

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 162983740
LOTUS LTS0190319
wikiData Q105272487