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(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

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 56de8b4a-7546-4308-b37f-9797ca6f0444
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19-25,29H,3,7-16H2,1-2,4-6H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChI Key NEUGPJADIYLTOQ-FQNIUHJTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O2
Molecular Weight 414.70 g/mol
Exact Mass 414.349780706 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 8.00
Atomic LogP (AlogP) 6.77
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 - 0.5287 52.87%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.4586 45.86%
OATP2B1 inhibitior - 0.5766 57.66%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6685 66.85%
P-glycoprotein inhibitior - 0.5612 56.12%
P-glycoprotein substrate - 0.5373 53.73%
CYP3A4 substrate + 0.7406 74.06%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7134 71.34%
CYP3A4 inhibition - 0.7796 77.96%
CYP2C9 inhibition - 0.6794 67.94%
CYP2C19 inhibition - 0.6495 64.95%
CYP2D6 inhibition - 0.9420 94.20%
CYP1A2 inhibition - 0.6498 64.98%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7910 79.10%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6168 61.68%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9298 92.98%
Skin irritation - 0.5987 59.87%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7245 72.45%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5922 59.22%
skin sensitisation - 0.5552 55.52%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7886 78.86%
Acute Oral Toxicity (c) I 0.4796 47.96%
Estrogen receptor binding + 0.7182 71.82%
Androgen receptor binding + 0.7877 78.77%
Thyroid receptor binding + 0.6388 63.88%
Glucocorticoid receptor binding + 0.7695 76.95%
Aromatase binding + 0.6554 65.54%
PPAR gamma + 0.6057 60.57%
Honey bee toxicity - 0.6004 60.04%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9814 98.14%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.73% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.40% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.85% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.73% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.32% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.85% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.02% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.85% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.83% 98.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.32% 92.62%
CHEMBL1871 P10275 Androgen Receptor 86.98% 96.43%
CHEMBL3837 P07711 Cathepsin L 86.25% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.18% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.08% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 85.54% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.49% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.06% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.49% 85.31%
CHEMBL2581 P07339 Cathepsin D 83.08% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 82.65% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.60% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.19% 96.25%
CHEMBL240 Q12809 HERG 82.16% 89.76%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.88% 96.21%
CHEMBL237 P41145 Kappa opioid receptor 81.83% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.79% 90.71%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.77% 95.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.54% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.37% 94.78%
CHEMBL4302 P08183 P-glycoprotein 1 81.17% 92.98%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.92% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 80.57% 95.93%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.37% 94.50%

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 21674174
LOTUS LTS0147565
wikiData Q105178203