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[(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,9,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-10-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 a25cf897-cd0f-42ff-8c44-7d9346635c2d
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)-1,8,9,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-10-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50O16/c1-15(2)33(44)50-26-16(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(48-21(8)40)28(26)46-19(6)38/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 QLMXVPKQTUZUIB-WXRBLWNSSA-N
Popularity 3 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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NCI60_029450
CHEMBL1978293
SCHEMBL29899138
DTXSID801098480
NSC-682342
(1aS,3S,4S,5S,7R,7aS,8R,9R,10aR,12R,12aS)-3,4,7,8,9,10a-Hexakis(acetyloxy)tetradecahydro-2,2,9,12-tetramethyl-6-methylene-11-oxo-2H-cyclopenta[5,6]cyclododec[1,2-b]oxiren-5-yl 2-methylpropanoate
Propanoic acid, 3,4,7,8,9,10a-hexakis(acetyloxy) tetradecahydro-2,2,9,12-tetramethyl-6-methylene-11-oxo-2H- cyclopenta[5,6]cyclododec[1,2-b]oxiren-5-yl ester, [1aS-(1aR*,3R*,4R*,5R*,7S*,7aR*,8S*,10aS*,12S*,12aR*)]-

2D Structure

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2D Structure of [(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,9,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-10-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 - 0.8199 81.99%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5424 54.24%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.9088 90.88%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9240 92.40%
P-glycoprotein inhibitior + 0.8718 87.18%
P-glycoprotein substrate - 0.5181 51.81%
CYP3A4 substrate + 0.6865 68.65%
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 - 0.6011 60.11%
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 - 0.8605 86.05%
Skin irritation - 0.6614 66.14%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5825 58.25%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.6429 64.29%
skin sensitisation + 0.5388 53.88%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.8362 83.62%
Acute Oral Toxicity (c) III 0.4447 44.47%
Estrogen receptor binding + 0.7687 76.87%
Androgen receptor binding + 0.7332 73.32%
Thyroid receptor binding + 0.5902 59.02%
Glucocorticoid receptor binding + 0.7334 73.34%
Aromatase binding + 0.6366 63.66%
PPAR gamma + 0.7276 72.76%
Honey bee toxicity - 0.6424 64.24%
Biodegradation - 0.7500 75.00%
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 98.25% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.61% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.32% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.59% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.35% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.98% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.73% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 87.35% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.86% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.55% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.18% 82.69%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.81% 92.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.59% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.65% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.30% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.99% 89.05%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.84% 98.75%
CHEMBL5028 O14672 ADAM10 80.82% 97.50%

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.
Dracocephalum tanguticum
Euphorbia esula
Euphorbia salicifolia

Cross-Links

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PubChem 6712418
NPASS NPC250594
LOTUS LTS0192599
wikiData Q105223665