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Methyl 4,27-dihydroxy-6,11,15,24,28-pentamethyl-2-methylidene-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-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 d49b68a5-863c-47b1-a38e-6a3f2840787d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl 4,27-dihydroxy-6,11,15,24,28-pentamethyl-2-methylidene-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O8/c1-23(2)29-21-32(42)26(5)12-10-11-24(3)18-33(43)30-19-28(7)38-31(41(30,22-35(29)45)39(47)48-9)17-25(4)13-14-37(46)40(8)16-15-36(49-40)27(6)20-34(38)44/h17,23-24,26,29-31,34,36-37,44,46H,6,10-16,18-22H2,1-5,7-9H3
InChI Key OLEUTXFJBIYFQK-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) 127.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 7.05
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4,27-dihydroxy-6,11,15,24,28-pentamethyl-2-methylidene-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9848 98.48%
Caco-2 - 0.8065 80.65%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7952 79.52%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.8128 81.28%
OATP1B3 inhibitior + 0.8288 82.88%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6321 63.21%
BSEP inhibitior + 0.9692 96.92%
P-glycoprotein inhibitior + 0.7656 76.56%
P-glycoprotein substrate + 0.7003 70.03%
CYP3A4 substrate + 0.7270 72.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition + 0.5517 55.17%
CYP2C9 inhibition - 0.6411 64.11%
CYP2C19 inhibition - 0.7610 76.10%
CYP2D6 inhibition - 0.9227 92.27%
CYP1A2 inhibition - 0.5676 56.76%
CYP2C8 inhibition + 0.6686 66.86%
CYP inhibitory promiscuity - 0.9137 91.37%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5782 57.82%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9146 91.46%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4548 45.48%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5531 55.31%
skin sensitisation - 0.7945 79.45%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6332 63.32%
Acute Oral Toxicity (c) III 0.4176 41.76%
Estrogen receptor binding + 0.7835 78.35%
Androgen receptor binding + 0.7425 74.25%
Thyroid receptor binding - 0.5575 55.75%
Glucocorticoid receptor binding + 0.7898 78.98%
Aromatase binding + 0.7053 70.53%
PPAR gamma + 0.6362 63.62%
Honey bee toxicity - 0.7245 72.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.22% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.42% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.00% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.49% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.79% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.23% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.08% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.77% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.63% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.83% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.49% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.25% 93.56%
CHEMBL5028 O14672 ADAM10 85.71% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.02% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.95% 96.47%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.49% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.93% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.51% 91.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.22% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.71% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.29% 92.94%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.86% 90.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.85% 95.50%
CHEMBL1871 P10275 Androgen Receptor 80.49% 96.43%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.16% 86.00%

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 75311366
LOTUS LTS0003065
wikiData Q105193934