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[10,12-Diacetyloxy-24-(4-acetyloxy-2-methylhept-1-enyl)-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-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 1a683ce3-c1b7-456f-a71a-3e9202e2529f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [10,12-diacetyloxy-24-(4-acetyloxy-2-methylhept-1-enyl)-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H72O13/c1-11-14-36(52-31(7)44)21-27(3)22-41-29(5)40(49)23-35(48)16-13-12-15-26(2)17-19-37(53-32(8)45)24-39(55-34(10)47)25-38(54-33(9)46)20-18-28(4)42(50)30(6)43(51)56-41/h15,22,28-30,35-42,48-50H,11-14,16-21,23-25H2,1-10H3
InChI Key YSRKJBBLDLGINZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H72O13
Molecular Weight 797.00 g/mol
Exact Mass 796.49729235 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.61
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,12-Diacetyloxy-24-(4-acetyloxy-2-methylhept-1-enyl)-4,20,22-trihydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-8-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 + 0.9121 91.21%
Caco-2 - 0.8504 85.04%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7231 72.31%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9639 96.39%
P-glycoprotein inhibitior + 0.7932 79.32%
P-glycoprotein substrate + 0.6481 64.81%
CYP3A4 substrate + 0.7153 71.53%
CYP2C9 substrate - 0.8265 82.65%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition + 0.7783 77.83%
CYP2C9 inhibition - 0.8616 86.16%
CYP2C19 inhibition + 0.6184 61.84%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.8716 87.16%
CYP2C8 inhibition + 0.6007 60.07%
CYP inhibitory promiscuity - 0.8860 88.60%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.7299 72.99%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.6248 62.48%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.7178 71.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6480 64.80%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5109 51.09%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.4717 47.17%
Acute Oral Toxicity (c) II 0.3862 38.62%
Estrogen receptor binding + 0.8297 82.97%
Androgen receptor binding + 0.5821 58.21%
Thyroid receptor binding - 0.5615 56.15%
Glucocorticoid receptor binding + 0.7437 74.37%
Aromatase binding + 0.6389 63.89%
PPAR gamma + 0.7350 73.50%
Honey bee toxicity - 0.6924 69.24%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9808 98.08%

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 97.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.49% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.96% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.90% 96.38%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.20% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.12% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.43% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.43% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.97% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.86% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 89.08% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 87.12% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.93% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.84% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.33% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.03% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.65% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.82% 91.49%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.58% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.53% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.37% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.10% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.57% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.28% 96.47%

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 76016754
LOTUS LTS0068586
wikiData Q105360597