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[6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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 4b658f17-9704-4455-8b93-0c4d5156790a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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/C30H40O8/c1-15-11-23(37-27(35)19(15)13-31)16(2)20-5-6-22-18-12-26-30(38-26)25(34)8-7-24(33)28(30,4)21(18)9-10-29(20,22)14-36-17(3)32/h7-8,16,18,20-23,25-26,31,34H,5-6,9-14H2,1-4H3
InChI Key KTQXOVFVGLMLFJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O8
Molecular Weight 528.60 g/mol
Exact Mass 528.27231823 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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 + 0.8419 84.19%
Caco-2 - 0.7639 76.39%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7826 78.26%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8097 80.97%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6521 65.21%
BSEP inhibitior + 0.9543 95.43%
P-glycoprotein inhibitior + 0.7181 71.81%
P-glycoprotein substrate + 0.6521 65.21%
CYP3A4 substrate + 0.7340 73.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8986 89.86%
CYP3A4 inhibition - 0.8893 88.93%
CYP2C9 inhibition - 0.8744 87.44%
CYP2C19 inhibition - 0.9111 91.11%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.8013 80.13%
CYP2C8 inhibition + 0.6249 62.49%
CYP inhibitory promiscuity - 0.9096 90.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5917 59.17%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9482 94.82%
Skin irritation - 0.5426 54.26%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.5202 52.02%
Human Ether-a-go-go-Related Gene inhibition - 0.4169 41.69%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6891 68.91%
Acute Oral Toxicity (c) I 0.7718 77.18%
Estrogen receptor binding + 0.8317 83.17%
Androgen receptor binding + 0.7673 76.73%
Thyroid receptor binding - 0.4901 49.01%
Glucocorticoid receptor binding + 0.8346 83.46%
Aromatase binding + 0.7698 76.98%
PPAR gamma + 0.6056 60.56%
Honey bee toxicity - 0.7003 70.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9647 96.47%

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
CHEMBL2581 P07339 Cathepsin D 95.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 92.41% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.90% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.81% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.30% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.92% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.73% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.02% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.30% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.11% 86.33%
CHEMBL5028 O14672 ADAM10 85.22% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.77% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.76% 90.08%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.01% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.91% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.56% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.50% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.24% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.82% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.80% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.64% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.46% 94.45%

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 162979256
LOTUS LTS0131963
wikiData Q105145935