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Epimuqubilin B

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 aa735fe6-e743-4327-ab09-9ea4b2b4cbff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl (2R)-2-[(3R,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20-,21-,24-,25?/m1/s1
InChI Key RZBOFZRCMWQHOO-NNTPBWQJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H42O5
Molecular Weight 422.60 g/mol
Exact Mass 422.30322444 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.67
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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methyl (2R)-2-((3R,6R)-6-((E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl)-6-methyldioxan-3-yl)propanoate
methyl (2R)-2-[(3R,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
methyl (2S)-2-((3S,6S)-6-((E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl)-6-methyldioxan-3-yl)propanoate
methyl (2S)-2-[(3S,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
RefChem:137247
204500-43-6
CHEMBL526363

2D Structure

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2D Structure of Epimuqubilin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9507 95.07%
Caco-2 + 0.5274 52.74%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7788 77.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8621 86.21%
OATP1B3 inhibitior + 0.8253 82.53%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8394 83.94%
P-glycoprotein inhibitior - 0.4622 46.22%
P-glycoprotein substrate - 0.6073 60.73%
CYP3A4 substrate + 0.6923 69.23%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.6208 62.08%
CYP2C9 inhibition - 0.7319 73.19%
CYP2C19 inhibition - 0.6901 69.01%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.8286 82.86%
CYP2C8 inhibition - 0.6459 64.59%
CYP inhibitory promiscuity - 0.9196 91.96%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8928 89.28%
Carcinogenicity (trinary) Non-required 0.6805 68.05%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.8848 88.48%
Skin irritation - 0.6036 60.36%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3902 39.02%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5328 53.28%
skin sensitisation - 0.7592 75.92%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7894 78.94%
Acute Oral Toxicity (c) III 0.4972 49.72%
Estrogen receptor binding - 0.4907 49.07%
Androgen receptor binding + 0.6456 64.56%
Thyroid receptor binding + 0.5734 57.34%
Glucocorticoid receptor binding + 0.6466 64.66%
Aromatase binding + 0.5599 55.99%
PPAR gamma + 0.5432 54.32%
Honey bee toxicity - 0.7565 75.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9839 98.39%

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 97.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.07% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.50% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.22% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.48% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.02% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.80% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.27% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.03% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 85.67% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.65% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.10% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.57% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.14% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.81% 89.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.80% 97.47%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.65% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.93% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.99% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.59% 90.71%

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 10764728
LOTUS LTS0180824
wikiData Q105248309