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[(1S,2S,3R,4R,5R,7S,8R,11S,12R,14S,16R,18S)-12-acetyloxy-5,8,11,16-tetramethyl-10,15,19-trioxapentacyclo[9.8.0.02,7.03,18.014,16]nonadecan-4-yl] butanoate

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 a1d99e01-6742-4131-aac4-9a1940b6f94a
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1S,2S,3R,4R,5R,7S,8R,11S,12R,14S,16R,18S)-12-acetyloxy-5,8,11,16-tetramethyl-10,15,19-trioxapentacyclo[9.8.0.02,7.03,18.014,16]nonadecan-4-yl] butanoate
SMILES (Canonical) CCCC(=O)OC1C(CC2C(COC3(C(CC4C(O4)(CC5C1C2C3O5)C)OC(=O)C)C)C)C
SMILES (Isomeric) CCCC(=O)O[C@@H]1[C@@H](C[C@H]2[C@H](CO[C@]3([C@@H](C[C@H]4[C@](O4)(C[C@H]5[C@H]1[C@H]2[C@@H]3O5)C)OC(=O)C)C)C)C
InChI InChI=1S/C26H40O7/c1-7-8-20(28)32-23-13(2)9-16-14(3)12-29-26(6)19(30-15(4)27)10-18-25(5,33-18)11-17-22(23)21(16)24(26)31-17/h13-14,16-19,21-24H,7-12H2,1-6H3/t13-,14+,16+,17+,18+,19-,21+,22+,23-,24+,25-,26+/m1/s1
InChI Key HSPKSGFGRMIQIE-STGQFQLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40O7
Molecular Weight 464.60 g/mol
Exact Mass 464.27740361 g/mol
Topological Polar Surface Area (TPSA) 83.60 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.66
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,4R,5R,7S,8R,11S,12R,14S,16R,18S)-12-acetyloxy-5,8,11,16-tetramethyl-10,15,19-trioxapentacyclo[9.8.0.02,7.03,18.014,16]nonadecan-4-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.6277 62.77%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6905 69.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.9727 97.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8281 82.81%
P-glycoprotein inhibitior + 0.7140 71.40%
P-glycoprotein substrate + 0.6093 60.93%
CYP3A4 substrate + 0.6904 69.04%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.8449 84.49%
CYP3A4 inhibition - 0.7695 76.95%
CYP2C9 inhibition - 0.7723 77.23%
CYP2C19 inhibition - 0.7651 76.51%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.7873 78.73%
CYP2C8 inhibition + 0.5111 51.11%
CYP inhibitory promiscuity - 0.9022 90.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6133 61.33%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.8744 87.44%
Skin irritation - 0.6884 68.84%
Skin corrosion - 0.9101 91.01%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5471 54.71%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5101 51.01%
skin sensitisation - 0.8542 85.42%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5819 58.19%
Acute Oral Toxicity (c) III 0.5260 52.60%
Estrogen receptor binding + 0.8356 83.56%
Androgen receptor binding + 0.6053 60.53%
Thyroid receptor binding + 0.5176 51.76%
Glucocorticoid receptor binding + 0.7641 76.41%
Aromatase binding + 0.7600 76.00%
PPAR gamma + 0.7488 74.88%
Honey bee toxicity - 0.6476 64.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5787 57.87%
Fish aquatic toxicity + 0.9777 97.77%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.93% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.33% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.22% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.73% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.35% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.85% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.33% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.59% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.38% 94.45%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.68% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 86.81% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.65% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.99% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.85% 98.59%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.65% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.45% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 83.46% 98.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.24% 89.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.74% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.32% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.19% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.89% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.51% 97.14%

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 21634182
LOTUS LTS0074883
wikiData Q105033191