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[(1S,2S,3R,4R,7R,8R,11S,14R,15S,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-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 b9bd7db0-1125-42b9-bbba-c515d4805c66
Taxonomy Organoheterocyclic compounds > Lactones
IUPAC Name [(1S,2S,3R,4R,7R,8R,11S,14R,15S,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H38O7/c1-6-7-17(26)30-23(4)10-8-14-13(2)21(27)31-24(5)11-9-16(25)22(3,28)12-15-19(23)18(14)20(24)29-15/h13-16,18-20,25,28H,6-12H2,1-5H3/t13-,14+,15+,16-,18+,19+,20+,22+,23-,24+/m1/s1
InChI Key UPNPHDYOBCYLCB-GDSDLLCPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38O7
Molecular Weight 438.60 g/mol
Exact Mass 438.26175355 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,4R,7R,8R,11S,14R,15S,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-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 + 0.9390 93.90%
Caco-2 - 0.5796 57.96%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7013 70.13%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior + 0.8216 82.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8591 85.91%
P-glycoprotein inhibitior - 0.5628 56.28%
P-glycoprotein substrate - 0.5131 51.31%
CYP3A4 substrate + 0.6863 68.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8626 86.26%
CYP3A4 inhibition + 0.5805 58.05%
CYP2C9 inhibition - 0.7202 72.02%
CYP2C19 inhibition - 0.6473 64.73%
CYP2D6 inhibition - 0.9589 95.89%
CYP1A2 inhibition - 0.6927 69.27%
CYP2C8 inhibition + 0.4548 45.48%
CYP inhibitory promiscuity - 0.9678 96.78%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6086 60.86%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9523 95.23%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.8837 88.37%
Ames mutagenesis - 0.8170 81.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4584 45.84%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5487 54.87%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6701 67.01%
Acute Oral Toxicity (c) II 0.3925 39.25%
Estrogen receptor binding + 0.7707 77.07%
Androgen receptor binding + 0.6743 67.43%
Thyroid receptor binding + 0.5909 59.09%
Glucocorticoid receptor binding + 0.8014 80.14%
Aromatase binding + 0.6128 61.28%
PPAR gamma - 0.4937 49.37%
Honey bee toxicity - 0.8528 85.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5668 56.68%
Fish aquatic toxicity + 0.9724 97.24%

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 97.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.07% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.48% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.20% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.68% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.12% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.56% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.14% 90.17%
CHEMBL1871 P10275 Androgen Receptor 90.81% 96.43%
CHEMBL2581 P07339 Cathepsin D 90.79% 98.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.71% 82.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.54% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.49% 89.05%
CHEMBL255 P29275 Adenosine A2b receptor 87.35% 98.59%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.68% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.14% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.12% 92.62%
CHEMBL220 P22303 Acetylcholinesterase 84.44% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.12% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.51% 94.80%
CHEMBL5255 O00206 Toll-like receptor 4 83.49% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.56% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.23% 96.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.73% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.46% 95.56%

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 16099434
LOTUS LTS0167220
wikiData Q105276885