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[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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 ef7b9419-5718-48b0-8cdd-ffba40d7bd13
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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/h18,20,23-24,26,28-29H,3,9-17H2,1-2,4-8H3/t20-,23+,24-,26+,28+,29+,30-,31-,32+/m1/s1
InChI Key JKIYNBUXHQKUNJ-OHZLGMGYSA-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 6.90
Atomic LogP (AlogP) 6.94
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 7

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-2,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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 + 0.9882 98.82%
Caco-2 - 0.6636 66.36%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6715 67.15%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.8514 85.14%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9238 92.38%
P-glycoprotein inhibitior + 0.7924 79.24%
P-glycoprotein substrate - 0.5156 51.56%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.7117 71.17%
CYP2C9 inhibition - 0.6732 67.32%
CYP2C19 inhibition - 0.7504 75.04%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.6481 64.81%
CYP2C8 inhibition + 0.5631 56.31%
CYP inhibitory promiscuity - 0.8342 83.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6486 64.86%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.5427 54.27%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6869 68.69%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5994 59.94%
skin sensitisation - 0.7301 73.01%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5728 57.28%
Acute Oral Toxicity (c) III 0.5482 54.82%
Estrogen receptor binding + 0.8037 80.37%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding - 0.5181 51.81%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.7243 72.43%
PPAR gamma + 0.6699 66.99%
Honey bee toxicity - 0.7061 70.61%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5300 53.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.19% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.23% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 95.18% 92.62%
CHEMBL2581 P07339 Cathepsin D 94.09% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.85% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 90.77% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.17% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.74% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.92% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.43% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.41% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.15% 91.19%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.30% 98.05%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.21% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.85% 93.56%
CHEMBL233 P35372 Mu opioid receptor 84.57% 97.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.51% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.81% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.78% 96.61%
CHEMBL3837 P07711 Cathepsin L 82.71% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.94% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.37% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.21% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.00% 98.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.58% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.06% 82.50%

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 163027462
LOTUS LTS0001172
wikiData Q105130262