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Methyl 2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]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 0a714fb0-499c-41bb-950b-7e1b35d923d9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl 2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8,48)37-15-16-39(7,47)36(50-37)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)49-9/h17,23-24,26,28,30-31,35-37,45,47-48H,10-16,18-22H2,1-9H3
InChI Key ADIMUHWAVBFFLS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O9
Molecular Weight 700.90 g/mol
Exact Mass 700.45503361 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]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 + 0.9510 95.10%
Caco-2 - 0.8191 81.91%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8181 81.81%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8268 82.68%
OATP1B3 inhibitior + 0.8769 87.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.9721 97.21%
P-glycoprotein inhibitior + 0.7742 77.42%
P-glycoprotein substrate + 0.7259 72.59%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition - 0.6735 67.35%
CYP2C9 inhibition - 0.8361 83.61%
CYP2C19 inhibition - 0.8288 82.88%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.7249 72.49%
CYP2C8 inhibition + 0.5770 57.70%
CYP inhibitory promiscuity - 0.9775 97.75%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6489 64.89%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.5345 53.45%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5103 51.03%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.6027 60.27%
skin sensitisation - 0.8070 80.70%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6008 60.08%
Acute Oral Toxicity (c) III 0.3402 34.02%
Estrogen receptor binding + 0.7590 75.90%
Androgen receptor binding + 0.7343 73.43%
Thyroid receptor binding - 0.5609 56.09%
Glucocorticoid receptor binding + 0.8016 80.16%
Aromatase binding + 0.7152 71.52%
PPAR gamma + 0.6326 63.26%
Honey bee toxicity - 0.7684 76.84%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9778 97.78%

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 97.82% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.34% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.42% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.23% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.16% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.40% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.35% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.30% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.22% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.98% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.20% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.18% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.77% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.69% 90.93%
CHEMBL5028 O14672 ADAM10 85.65% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.64% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 84.89% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.80% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.45% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.29% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 81.88% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.02% 92.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.78% 93.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.10% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 163050206
LOTUS LTS0052672
wikiData Q104909593