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[15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl 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 c4258646-caf8-482c-8a2e-52ac40388761
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name [15-[1-(4,5-dimethyl-6-oxooxan-2-yl)ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O7/c1-15-12-23(36-27(34)16(15)2)17(3)20-6-7-22-19-13-26-30(37-26)25(33)9-8-24(32)28(30,5)21(19)10-11-29(20,22)14-35-18(4)31/h8-9,15-17,19-23,25-26,33H,6-7,10-14H2,1-5H3
InChI Key UUNLIMJFRYEFJB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O7
Molecular Weight 514.60 g/mol
Exact Mass 514.29305367 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.86
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8987 89.87%
Caco-2 - 0.7311 73.11%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7812 78.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8107 81.07%
OATP1B3 inhibitior + 0.8897 88.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8667 86.67%
P-glycoprotein inhibitior + 0.7108 71.08%
P-glycoprotein substrate + 0.6185 61.85%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8991 89.91%
CYP3A4 inhibition - 0.9168 91.68%
CYP2C9 inhibition - 0.8851 88.51%
CYP2C19 inhibition - 0.9136 91.36%
CYP2D6 inhibition - 0.9590 95.90%
CYP1A2 inhibition - 0.8349 83.49%
CYP2C8 inhibition + 0.5502 55.02%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6669 66.69%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9528 95.28%
Skin irritation - 0.5694 56.94%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3967 39.67%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5736 57.36%
skin sensitisation - 0.8920 89.20%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5585 55.85%
Acute Oral Toxicity (c) I 0.6088 60.88%
Estrogen receptor binding + 0.8440 84.40%
Androgen receptor binding + 0.7715 77.15%
Thyroid receptor binding + 0.5332 53.32%
Glucocorticoid receptor binding + 0.7739 77.39%
Aromatase binding + 0.7427 74.27%
PPAR gamma + 0.6445 64.45%
Honey bee toxicity - 0.6791 67.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9770 97.70%

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 97.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.73% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.50% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.16% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.09% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.81% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.40% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.63% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.85% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.71% 82.69%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.41% 97.28%
CHEMBL221 P23219 Cyclooxygenase-1 85.03% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.66% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.45% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.84% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.34% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.31% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.29% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.82% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.09% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.07% 95.89%
CHEMBL238 Q01959 Dopamine transporter 80.03% 95.88%

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 162885881
LOTUS LTS0210178
wikiData Q105279468