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Minabeolide 8

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 d265a3da-83f1-40d3-8877-3817fe431687
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name [(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methyl-6-oxooxan-2-yl]ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42O5/c1-16-6-11-24(34-27(16)32)17(2)22-9-10-23-21-8-7-19-14-20(31)12-13-28(19,4)26(21)25(33-18(3)30)15-29(22,23)5/h14,16-17,21-26H,6-13,15H2,1-5H3/t16-,17-,21-,22+,23-,24+,25+,26+,28-,29+/m0/s1
InChI Key INZKQBNBXNYQRQ-MOFMAXGTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O5
Molecular Weight 470.60 g/mol
Exact Mass 470.30322444 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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Minabeolide-8
CHEBI:67570
(11alpha,22R,25S)-3,26-dioxo-22,26-epoxycholest-4-en-11-yl acetate
[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methyl-6-oxooxan-2-yl]ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
((8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-17-((1S)-1-((2R,5S)-5-methyl-6-oxooxan-2-yl)ethyl)-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-11-yl) acetate
RefChem:158936
28-Nor-3-oxo-11a-acetoxy-with-4-enolide
28-Nor-3-oxo-11I+--acetoxy-with-4-enolide
Q27136034

2D Structure

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2D Structure of Minabeolide 8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.5796 57.96%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7534 75.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8499 84.99%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9829 98.29%
P-glycoprotein inhibitior + 0.8326 83.26%
P-glycoprotein substrate - 0.5419 54.19%
CYP3A4 substrate + 0.7598 75.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9102 91.02%
CYP3A4 inhibition - 0.7329 73.29%
CYP2C9 inhibition - 0.9111 91.11%
CYP2C19 inhibition - 0.9300 93.00%
CYP2D6 inhibition - 0.9534 95.34%
CYP1A2 inhibition - 0.7328 73.28%
CYP2C8 inhibition + 0.4681 46.81%
CYP inhibitory promiscuity - 0.8768 87.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6516 65.16%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9489 94.89%
Skin irritation + 0.5746 57.46%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis - 0.7644 76.44%
Human Ether-a-go-go-Related Gene inhibition + 0.6681 66.81%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5481 54.81%
skin sensitisation - 0.7652 76.52%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6478 64.78%
Acute Oral Toxicity (c) III 0.6770 67.70%
Estrogen receptor binding + 0.8550 85.50%
Androgen receptor binding + 0.7842 78.42%
Thyroid receptor binding + 0.5745 57.45%
Glucocorticoid receptor binding + 0.8792 87.92%
Aromatase binding + 0.6897 68.97%
PPAR gamma + 0.7200 72.00%
Honey bee toxicity - 0.6524 65.24%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9937 99.37%

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 97.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.69% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.28% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.14% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.26% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.06% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.57% 95.89%
CHEMBL1871 P10275 Androgen Receptor 88.40% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.91% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.73% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.34% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.91% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.82% 99.23%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.79% 94.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.46% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.36% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.30% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.54% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.16% 96.77%
CHEMBL2581 P07339 Cathepsin D 81.96% 98.95%
CHEMBL5028 O14672 ADAM10 81.08% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.53% 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 21628412
LOTUS LTS0033734
wikiData Q27136034