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Fusaristerol 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 d04f0f28-46e5-4cc9-9a82-27fe8f9a674f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,6R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,9-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-35-26-27-43(7)39(30-35)40(45)31-38-37-25-24-36(34(5)23-22-33(4)32(2)3)42(37,6)28-29-44(38,43)47/h22-23,31-37,39-40,45,47H,8-21,24-30H2,1-7H3/b23-22+/t33-,34+,35-,36+,37-,39?,40+,42+,43-,44-/m0/s1
InChI Key NSDKADJZZHEMKH-CFEGGGGCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H76O4
Molecular Weight 669.10 g/mol
Exact Mass 668.57436090 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 13.10
Atomic LogP (AlogP) 11.53
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Fusaristerol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 - 0.8066 80.66%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8133 81.33%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.7750 77.50%
OATP1B3 inhibitior + 0.8687 86.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9687 96.87%
P-glycoprotein inhibitior + 0.7202 72.02%
P-glycoprotein substrate + 0.6159 61.59%
CYP3A4 substrate + 0.7125 71.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.7026 70.26%
CYP2C9 inhibition - 0.8579 85.79%
CYP2C19 inhibition - 0.8834 88.34%
CYP2D6 inhibition - 0.9249 92.49%
CYP1A2 inhibition - 0.9236 92.36%
CYP2C8 inhibition + 0.5782 57.82%
CYP inhibitory promiscuity - 0.6462 64.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6733 67.33%
Eye corrosion - 0.9954 99.54%
Eye irritation - 0.9140 91.40%
Skin irritation + 0.6762 67.62%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis - 0.8107 81.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6629 66.29%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6385 63.85%
skin sensitisation - 0.7095 70.95%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8424 84.24%
Acute Oral Toxicity (c) III 0.5660 56.60%
Estrogen receptor binding + 0.7960 79.60%
Androgen receptor binding + 0.7149 71.49%
Thyroid receptor binding - 0.5545 55.45%
Glucocorticoid receptor binding + 0.6001 60.01%
Aromatase binding + 0.5404 54.04%
PPAR gamma + 0.6202 62.02%
Honey bee toxicity - 0.7949 79.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6478 64.78%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.64% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.15% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.94% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.77% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.18% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 95.84% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.40% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.58% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.22% 85.94%
CHEMBL221 P23219 Cyclooxygenase-1 92.70% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.05% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.00% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.42% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.94% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 89.89% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.72% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.36% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.93% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 85.28% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.04% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.74% 86.33%
CHEMBL5028 O14672 ADAM10 83.35% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.67% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.53% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.48% 96.47%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.89% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.54% 94.23%

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 146682467
LOTUS LTS0033003
wikiData Q105184975