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Gibberoketosterol C

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 1d55b8ad-37a5-4fd6-97b4-3f4730553a18
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name (1S,3R,5S,8S,9S,10R,13R,14S,17R)-1,3-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-15-25(30)24-13-19(29)14-26(31)28(24,6)23(20)11-12-27(21,22)5/h7-8,16,18-24,26,29,31H,3,9-15H2,1-2,4-6H3/b8-7+/t18-,19-,20+,21-,22+,23+,24-,26+,27-,28-/m1/s1
InChI Key SMIJQQDUOZGITI-ROUJNYGZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O3
Molecular Weight 428.60 g/mol
Exact Mass 428.32904526 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.56
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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CHEMBL497041
(1S,3R,5S,8S,9S,10R,13R,14S,17R)-1,3-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

2D Structure

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2D Structure of Gibberoketosterol C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.6103 61.03%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5116 51.16%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8501 85.01%
OATP1B3 inhibitior - 0.2466 24.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6296 62.96%
P-glycoprotein inhibitior - 0.5754 57.54%
P-glycoprotein substrate - 0.5301 53.01%
CYP3A4 substrate + 0.7128 71.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8277 82.77%
CYP3A4 inhibition - 0.8083 80.83%
CYP2C9 inhibition - 0.8006 80.06%
CYP2C19 inhibition - 0.8354 83.54%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.8216 82.16%
CYP2C8 inhibition - 0.6498 64.98%
CYP inhibitory promiscuity - 0.7697 76.97%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5425 54.25%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9645 96.45%
Skin irritation + 0.6404 64.04%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.7334 73.34%
Human Ether-a-go-go-Related Gene inhibition - 0.3944 39.44%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5821 58.21%
skin sensitisation - 0.5950 59.50%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6522 65.22%
Acute Oral Toxicity (c) I 0.8050 80.50%
Estrogen receptor binding + 0.8462 84.62%
Androgen receptor binding + 0.7735 77.35%
Thyroid receptor binding + 0.6596 65.96%
Glucocorticoid receptor binding + 0.7142 71.42%
Aromatase binding + 0.5555 55.55%
PPAR gamma + 0.5370 53.70%
Honey bee toxicity - 0.6312 63.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9935 99.35%

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
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.91% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.05% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.94% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.71% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.30% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 88.91% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.89% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.59% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.45% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.26% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.77% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.74% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.42% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.03% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.44% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.26% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 83.76% 98.10%
CHEMBL1902 P62942 FK506-binding protein 1A 83.01% 97.05%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.88% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.53% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.31% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 81.88% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.83% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.31% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.47% 95.58%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 80.01% 81.88%

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 16086525
LOTUS LTS0055251
wikiData Q105255951