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methyl (1R,5S,8S,12R,15S,18S,19S,20E,25S,28R,29S)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-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 cdd13f6b-717e-4c51-b1f6-c66fcefcacdc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl (1R,5S,8S,12R,15S,18S,19S,20E,25S,28R,29S)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O8/c1-23(2)29-20-33(43)26(5)12-10-11-24(3)18-34(44)30-19-28(7)38-31(41(30,21-35(29)45)39(46)48-9)17-25(4)13-15-32(42)27(6)14-16-37-40(8,47)22-36(38)49-37/h17,23-24,26-27,29-31,36-37,47H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,27-,29-,30+,31-,36+,37+,40-,41+/m0/s1
InChI Key NQULTQJDLAINFX-ZHRUJACSSA-N
Popularity 3 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) 124.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 7.34
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 (1R,5S,8S,12R,15S,18S,19S,20E,25S,28R,29S)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9899 98.99%
Caco-2 - 0.7868 78.68%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8074 80.74%
OATP2B1 inhibitior - 0.7199 71.99%
OATP1B1 inhibitior + 0.8027 80.27%
OATP1B3 inhibitior + 0.8905 89.05%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior + 0.9850 98.50%
P-glycoprotein inhibitior + 0.8205 82.05%
P-glycoprotein substrate + 0.6797 67.97%
CYP3A4 substrate + 0.7216 72.16%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.5635 56.35%
CYP2C9 inhibition - 0.6125 61.25%
CYP2C19 inhibition - 0.6976 69.76%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition + 0.5058 50.58%
CYP2C8 inhibition + 0.5873 58.73%
CYP inhibitory promiscuity - 0.9392 93.92%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5403 54.03%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9084 90.84%
Skin irritation + 0.5292 52.92%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4350 43.50%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5876 58.76%
Acute Oral Toxicity (c) I 0.2965 29.65%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.7223 72.23%
Thyroid receptor binding - 0.5364 53.64%
Glucocorticoid receptor binding + 0.7940 79.40%
Aromatase binding + 0.6562 65.62%
PPAR gamma + 0.6638 66.38%
Honey bee toxicity - 0.7593 75.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9790 97.90%

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 97.87% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.20% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.85% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.63% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.51% 94.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.07% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.89% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.63% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.23% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.43% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.94% 90.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.11% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.01% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.90% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.26% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 83.51% 91.19%
CHEMBL5028 O14672 ADAM10 82.28% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.93% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.56% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.39% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.16% 91.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.92% 92.88%

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 162856833
LOTUS LTS0230833
wikiData Q105184106