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Minabeolide 1

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 60124e71-e88a-4419-a882-49f59cbd51e9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H38O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15,18,21-25H,6-9,11,13-14H2,1-5H3/t18-,21-,22+,23-,24-,25+,27-,28+/m0/s1
InChI Key XNASBJNLSIWJAM-CCSWOSDBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H38O3
Molecular Weight 422.60 g/mol
Exact Mass 422.28209507 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.20
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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Minabeolide-1
CHEBI:67566
(22R)-22,26-epoxyergosta-1,4,24-triene-3,26-dione
(2R)-2-((1S)-1-((8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one
(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
RefChem:158932
CHEMBL1782226
Q27136030

2D Structure

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2D Structure of Minabeolide 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 + 0.5416 54.16%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7150 71.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.9796 97.96%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.9674 96.74%
P-glycoprotein inhibitior + 0.8494 84.94%
P-glycoprotein substrate - 0.6373 63.73%
CYP3A4 substrate + 0.7578 75.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9099 90.99%
CYP3A4 inhibition - 0.7849 78.49%
CYP2C9 inhibition - 0.9316 93.16%
CYP2C19 inhibition - 0.8536 85.36%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.6970 69.70%
CYP2C8 inhibition + 0.5340 53.40%
CYP inhibitory promiscuity - 0.9057 90.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5723 57.23%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9724 97.24%
Skin irritation + 0.6059 60.59%
Skin corrosion - 0.9038 90.38%
Ames mutagenesis - 0.7528 75.28%
Human Ether-a-go-go-Related Gene inhibition + 0.8437 84.37%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5770 57.70%
skin sensitisation - 0.6286 62.86%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7174 71.74%
Acute Oral Toxicity (c) III 0.7083 70.83%
Estrogen receptor binding + 0.8566 85.66%
Androgen receptor binding + 0.8653 86.53%
Thyroid receptor binding + 0.6914 69.14%
Glucocorticoid receptor binding + 0.8639 86.39%
Aromatase binding + 0.6898 68.98%
PPAR gamma + 0.6716 67.16%
Honey bee toxicity - 0.7991 79.91%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9908 99.08%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.34% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.22% 100.00%
CHEMBL1871 P10275 Androgen Receptor 92.75% 96.43%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.50% 93.99%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.30% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.09% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.04% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.33% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.85% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.09% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.85% 97.33%
CHEMBL2581 P07339 Cathepsin D 84.78% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.67% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.46% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.35% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.81% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 83.61% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.60% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 82.58% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.58% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 81.83% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 81.55% 89.63%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.24% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.86% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.70% 86.33%
CHEMBL204 P00734 Thrombin 80.03% 96.01%

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 53262739
LOTUS LTS0144282
wikiData Q27136030