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Erinarol 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 ca294a27-e88c-484d-9c5e-3a93120063f4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-10-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h12-13,15-16,24-25,33-37,39,42-43,47H,8-11,14,17-23,26-32H2,1-7H3/b13-12-,16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1
InChI Key MGFBXSWNQHWTJQ-SPHUGTQJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O4
Molecular Weight 691.10 g/mol
Exact Mass 690.55871084 g/mol
Topological Polar Surface Area (TPSA) 59.10 Ų
XlogP 12.50
Atomic LogP (AlogP) 12.02
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 19

Synonyms

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Erinarol B
BDBM50497669

2D Structure

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2D Structure of Erinarol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9956 99.56%
Caco-2 - 0.8277 82.77%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6372 63.72%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior + 0.7009 70.09%
OATP1B3 inhibitior + 0.9210 92.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9831 98.31%
P-glycoprotein inhibitior + 0.7610 76.10%
P-glycoprotein substrate + 0.6443 64.43%
CYP3A4 substrate + 0.7254 72.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.5740 57.40%
CYP2C9 inhibition - 0.5218 52.18%
CYP2C19 inhibition - 0.6794 67.94%
CYP2D6 inhibition - 0.9334 93.34%
CYP1A2 inhibition - 0.7876 78.76%
CYP2C8 inhibition + 0.7160 71.60%
CYP inhibitory promiscuity - 0.8434 84.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6334 63.34%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9142 91.42%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6947 69.47%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6571 65.71%
skin sensitisation - 0.7749 77.49%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7971 79.71%
Acute Oral Toxicity (c) III 0.3782 37.82%
Estrogen receptor binding + 0.7880 78.80%
Androgen receptor binding + 0.7519 75.19%
Thyroid receptor binding - 0.5675 56.75%
Glucocorticoid receptor binding + 0.6901 69.01%
Aromatase binding + 0.5741 57.41%
PPAR gamma + 0.6625 66.25%
Honey bee toxicity - 0.8018 80.18%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7078 70.78%
Fish aquatic toxicity + 0.9939 99.39%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.66% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.44% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.41% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 94.33% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.19% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.93% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.65% 94.45%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 93.51% 87.16%
CHEMBL299 P17252 Protein kinase C alpha 93.31% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.37% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.16% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.50% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 91.38% 89.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.77% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.21% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 88.94% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.38% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.27% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.05% 95.89%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.39% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.64% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.41% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.09% 95.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.96% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.40% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.33% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.03% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.83% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.41% 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 101893614
LOTUS LTS0146269
wikiData Q77516089