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[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate

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 5159ae32-432c-47e6-b1c4-b722660ce2e2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H48O5/c1-18(2)19(3)9-10-20(4)24-11-12-25-27-26(14-15-30(24,25)7)31(8)16-13-23(35-21(5)33)17-32(31)29(37-32)28(27)36-22(6)34/h9-10,18-20,23-24,26,28-29H,11-17H2,1-8H3/b10-9+/t19-,20+,23-,24+,26-,28-,29-,30+,31+,32-/m0/s1
InChI Key QUDURYJNEXSODI-JXTWNAKTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O5
Molecular Weight 512.70 g/mol
Exact Mass 512.35017463 g/mol
Topological Polar Surface Area (TPSA) 65.10 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.80
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9905 99.05%
Caco-2 - 0.6659 66.59%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7198 71.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior + 0.9192 91.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8938 89.38%
P-glycoprotein inhibitior + 0.8359 83.59%
P-glycoprotein substrate - 0.6013 60.13%
CYP3A4 substrate + 0.7092 70.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8570 85.70%
CYP3A4 inhibition - 0.8369 83.69%
CYP2C9 inhibition - 0.6906 69.06%
CYP2C19 inhibition - 0.7948 79.48%
CYP2D6 inhibition - 0.9481 94.81%
CYP1A2 inhibition - 0.6173 61.73%
CYP2C8 inhibition + 0.5594 55.94%
CYP inhibitory promiscuity - 0.8896 88.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6074 60.74%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9247 92.47%
Skin irritation - 0.5369 53.69%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6613 66.13%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.6051 60.51%
skin sensitisation - 0.7286 72.86%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5510 55.10%
Acute Oral Toxicity (c) III 0.4839 48.39%
Estrogen receptor binding + 0.8309 83.09%
Androgen receptor binding + 0.7372 73.72%
Thyroid receptor binding - 0.5148 51.48%
Glucocorticoid receptor binding + 0.8102 81.02%
Aromatase binding + 0.6549 65.49%
PPAR gamma + 0.7407 74.07%
Honey bee toxicity - 0.7177 71.77%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9966 99.66%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.38% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.86% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.20% 82.69%
CHEMBL2581 P07339 Cathepsin D 92.54% 98.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.73% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.62% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.19% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.77% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.75% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.17% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.88% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.85% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.30% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.47% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.03% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.36% 99.23%
CHEMBL5028 O14672 ADAM10 82.27% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.95% 94.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.37% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.36% 99.17%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.59% 92.95%

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 163053170
LOTUS LTS0024135
wikiData Q105228108