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Erinarol A

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 2734a045-a306-4be7-9722-48b61bdf7bb6
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] (Z)-octadec-9-enoate
SMILES (Canonical) CCCCCCCCC=CCCCCCCCC(=O)OC1C2C3(O2)CC(CCC3(C4C1=C5CCC(C5(CC4)C)C(C)C=CC(C)C(C)C)C)O
SMILES (Isomeric) CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@H]2[C@@]3(O2)C[C@H](CC[C@@]3([C@@H]4C1=C5CC[C@@H]([C@]5(CC4)C)[C@H](C)/C=C/[C@H](C)C(C)C)C)O
InChI InChI=1S/C46H76O4/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/h15-16,24-25,33-37,39,42-43,47H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1
InChI Key RUMWTSNHGVWHSU-HVXPJFCMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H76O4
Molecular Weight 693.10 g/mol
Exact Mass 692.57436090 g/mol
Topological Polar Surface Area (TPSA) 59.10 Ų
XlogP 13.20
Atomic LogP (AlogP) 12.25
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 20

Synonyms

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Erinarol A
BDBM50497670

2D Structure

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2D Structure of Erinarol A

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 - 0.8293 82.93%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6372 63.72%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.7449 74.49%
OATP1B3 inhibitior + 0.9210 92.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9716 97.16%
P-glycoprotein inhibitior + 0.7578 75.78%
P-glycoprotein substrate + 0.6172 61.72%
CYP3A4 substrate + 0.7201 72.01%
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 + 0.6817 68.17%
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 - 0.9114 91.14%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6485 64.85%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.7071 70.71%
skin sensitisation - 0.7749 77.49%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7524 75.24%
Acute Oral Toxicity (c) III 0.3782 37.82%
Estrogen receptor binding + 0.8030 80.30%
Androgen receptor binding + 0.7539 75.39%
Thyroid receptor binding - 0.5879 58.79%
Glucocorticoid receptor binding + 0.6758 67.58%
Aromatase binding + 0.5823 58.23%
PPAR gamma + 0.6536 65.36%
Honey bee toxicity - 0.7932 79.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7278 72.78%
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 98.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.75% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.40% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 96.75% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.31% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.98% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.78% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.95% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 92.55% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.52% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.18% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.18% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.79% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 90.81% 92.50%
CHEMBL230 P35354 Cyclooxygenase-2 90.27% 89.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.24% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.75% 95.89%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 89.63% 87.16%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.56% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.50% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.97% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.02% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.43% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.95% 91.07%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.08% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.26% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.52% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.88% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.47% 95.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.05% 85.94%
CHEMBL2996 Q05655 Protein kinase C delta 80.30% 97.79%

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 101893613
LOTUS LTS0043241
wikiData Q77280796