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[(1S,2S,3R,4S,7S,8R,11S,12R,17S)-4-hydroxy-4,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate

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 9d2ce9ec-9f5e-40b4-bc31-f543b7b6a7f1
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1S,2S,3R,4S,7S,8R,11S,12R,17S)-4-hydroxy-4,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O6/c1-6-7-8-9-10-11-23(30)34-22-15-20(29)17(2)14-21-25-24-19(12-13-27(25,4)31)18(3)16-32-28(22,5)26(24)33-21/h18-19,21-22,24-26,31H,2,6-16H2,1,3-5H3/t18-,19-,21-,22+,24-,25-,26-,27-,28-/m0/s1
InChI Key SMLRQHKKHJYGQF-KEAHHYKASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O6
Molecular Weight 476.60 g/mol
Exact Mass 476.31378912 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,4S,7S,8R,11S,12R,17S)-4-hydroxy-4,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 - 0.6042 60.42%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7486 74.86%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior + 0.8239 82.39%
OATP1B3 inhibitior + 0.9449 94.49%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6614 66.14%
BSEP inhibitior + 0.6512 65.12%
P-glycoprotein inhibitior + 0.6677 66.77%
P-glycoprotein substrate + 0.5891 58.91%
CYP3A4 substrate + 0.7088 70.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8892 88.92%
CYP3A4 inhibition + 0.5915 59.15%
CYP2C9 inhibition - 0.5700 57.00%
CYP2C19 inhibition - 0.7807 78.07%
CYP2D6 inhibition - 0.9455 94.55%
CYP1A2 inhibition - 0.7756 77.56%
CYP2C8 inhibition + 0.6426 64.26%
CYP inhibitory promiscuity - 0.8876 88.76%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5477 54.77%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9135 91.35%
Skin irritation + 0.6127 61.27%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.7954 79.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6205 62.05%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8988 89.88%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6178 61.78%
Acute Oral Toxicity (c) III 0.4664 46.64%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.7127 71.27%
Thyroid receptor binding - 0.5371 53.71%
Glucocorticoid receptor binding + 0.7732 77.32%
Aromatase binding + 0.7258 72.58%
PPAR gamma + 0.6200 62.00%
Honey bee toxicity - 0.7577 75.77%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.8018 80.18%
Fish aquatic toxicity + 0.9939 99.39%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.52% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 96.43% 98.03%
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 94.06% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.65% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 92.14% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.01% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.50% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.37% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 87.91% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.85% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.34% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.79% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.68% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.26% 94.80%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.90% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.52% 97.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.84% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.03% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.17% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.95% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.39% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.06% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.37% 94.33%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.36% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.23% 93.56%

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 10624432
LOTUS LTS0189779
wikiData Q105256005