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[(2S,5S,6R,7R,9S,10S)-5,9-diacetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-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 ac6f4898-4c0a-4f8a-8b55-dd22e5f831f7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name [(2S,5S,6R,7R,9S,10S)-5,9-diacetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1(C(CCC2(C1CC(C3(C2CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)C)OC(=O)C)C)OC(=O)C)C
SMILES (Isomeric) CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3(C2CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)C)OC(=O)C)C)OC(=O)C)C
InChI InChI=1S/C31H37NO9/c1-17(33)37-16-30(5)24-14-27(39-19(3)35)31(6)25(29(24,4)10-9-26(30)38-18(2)34)12-21-23(41-31)13-22(40-28(21)36)20-8-7-11-32-15-20/h7-8,11,13,15,24-27H,9-10,12,14,16H2,1-6H3/t24-,25?,26+,27+,29+,30+,31+/m1/s1
InChI Key CUYKZBWMGHLTKQ-RCTAAFKKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H37NO9
Molecular Weight 567.60 g/mol
Exact Mass 567.24683176 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,5S,6R,7R,9S,10S)-5,9-diacetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-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 + 0.9614 96.14%
Caco-2 - 0.7763 77.63%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8442 84.42%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8738 87.38%
OATP1B3 inhibitior + 0.8871 88.71%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9963 99.63%
P-glycoprotein inhibitior + 0.8579 85.79%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6926 69.26%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.8565 85.65%
CYP3A4 inhibition + 0.5634 56.34%
CYP2C9 inhibition - 0.8504 85.04%
CYP2C19 inhibition - 0.7375 73.75%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.5527 55.27%
CYP2C8 inhibition + 0.8429 84.29%
CYP inhibitory promiscuity + 0.5640 56.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6380 63.80%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.8619 86.19%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis + 0.5246 52.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8693 86.93%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5943 59.43%
skin sensitisation - 0.9069 90.69%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7574 75.74%
Acute Oral Toxicity (c) III 0.4835 48.35%
Estrogen receptor binding + 0.8306 83.06%
Androgen receptor binding + 0.6973 69.73%
Thyroid receptor binding + 0.6269 62.69%
Glucocorticoid receptor binding + 0.7871 78.71%
Aromatase binding + 0.7269 72.69%
PPAR gamma + 0.7545 75.45%
Honey bee toxicity - 0.7068 70.68%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9793 97.93%

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 98.79% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.97% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.36% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.07% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.92% 96.09%
CHEMBL4465 O75908 Acyl coenzyme A:cholesterol acyltransferase 2 94.54% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.83% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.61% 85.30%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.62% 85.14%
CHEMBL5028 O14672 ADAM10 87.56% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.43% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.84% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.41% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.39% 97.28%
CHEMBL2996 Q05655 Protein kinase C delta 83.94% 97.79%
CHEMBL2535 P11166 Glucose transporter 82.40% 98.75%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.08% 81.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.97% 96.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 81.61% 88.84%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.47% 91.65%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.34% 97.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.10% 96.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.38% 97.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.30% 88.42%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.15% 100.00%

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 139590346
LOTUS LTS0151192
wikiData Q104970588