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[(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] 2-methylpropanoate

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 45564d11-5dca-4d48-9088-551e8f58b6bb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones
IUPAC Name [(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] 2-methylpropanoate
SMILES (Canonical) CC1C2C(O2)C(C(C(C(C(=C)C(C3C(C(CC3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)(C)C
SMILES (Isomeric) C[C@@H]1[C@H]2[C@@H](O2)C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@](C[C@@]3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)(C)C
InChI InChI=1S/C36H50O16/c1-15(2)33(44)50-28-26(46-19(6)38)16(3)25(45-18(5)37)24-30(47-20(7)39)35(13,51-22(9)41)14-36(24,52-23(10)42)29(43)17(4)27-31(49-27)34(11,12)32(28)48-21(8)40/h15,17,24-28,30-32H,3,14H2,1-2,4-13H3/t17-,24+,25+,26+,27+,28-,30-,31-,32-,35-,36-/m1/s1
InChI Key MBQJEJCDRDNKGX-WXRBLWNSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50O16
Molecular Weight 738.80 g/mol
Exact Mass 738.30988550 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 16
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 - 0.8235 82.35%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5424 54.24%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8563 85.63%
OATP1B3 inhibitior + 0.9088 90.88%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8927 89.27%
P-glycoprotein inhibitior + 0.8706 87.06%
P-glycoprotein substrate - 0.5206 52.06%
CYP3A4 substrate + 0.6819 68.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8585 85.85%
CYP3A4 inhibition - 0.6137 61.37%
CYP2C9 inhibition - 0.8132 81.32%
CYP2C19 inhibition - 0.7206 72.06%
CYP2D6 inhibition - 0.9455 94.55%
CYP1A2 inhibition - 0.6925 69.25%
CYP2C8 inhibition - 0.5941 59.41%
CYP inhibitory promiscuity - 0.8717 87.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8743 87.43%
Carcinogenicity (trinary) Non-required 0.5081 50.81%
Eye corrosion - 0.9617 96.17%
Eye irritation - 0.8634 86.34%
Skin irritation - 0.6614 66.14%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6342 63.42%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation + 0.5388 53.88%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.8534 85.34%
Acute Oral Toxicity (c) III 0.4447 44.47%
Estrogen receptor binding + 0.7641 76.41%
Androgen receptor binding + 0.7332 73.32%
Thyroid receptor binding + 0.5933 59.33%
Glucocorticoid receptor binding + 0.7467 74.67%
Aromatase binding + 0.6444 64.44%
PPAR gamma + 0.7383 73.83%
Honey bee toxicity - 0.6431 64.31%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9648 96.48%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.12% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.77% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.44% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.33% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.14% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.28% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.98% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.60% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.03% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.76% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.55% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.00% 85.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.36% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.85% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.01% 98.75%
CHEMBL5028 O14672 ADAM10 80.82% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.73% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.36% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.36% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.32% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.25% 82.69%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.08% 89.05%

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.
Euphorbia salicifolia

Cross-Links

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PubChem 163019030
LOTUS LTS0033447
wikiData Q105160905