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[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,4,7,8,12-pentaacetyloxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] (2R)-2-methylbutanoate

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 f5013389-6780-49d6-963b-aff8a41aa6dc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,4,7,8,12-pentaacetyloxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] (2R)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H48O14/c1-11-15(2)30(42)47-26-22-13-32(9,48-20(7)39)23(22)27-33(10)31(46-19(6)38)35(49-21(8)40)12-16(3)25(44-17(4)36)24(35)29(45-18(5)37)34(27,14-43-33)28(26)41/h15-16,22-27,29,31H,11-14H2,1-10H3/t15-,16+,22-,23+,24-,25+,26-,27+,29-,31+,32+,33-,34+,35-/m1/s1
InChI Key JKCKTBHVQIYZDF-CJHSHWRXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48O14
Molecular Weight 692.70 g/mol
Exact Mass 692.30440620 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 14
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 [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,4,7,8,12-pentaacetyloxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.7957 79.57%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5120 51.20%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8638 86.38%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9566 95.66%
P-glycoprotein inhibitior + 0.8553 85.53%
P-glycoprotein substrate + 0.6650 66.50%
CYP3A4 substrate + 0.6775 67.75%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8410 84.10%
CYP3A4 inhibition - 0.7816 78.16%
CYP2C9 inhibition - 0.8090 80.90%
CYP2C19 inhibition - 0.7389 73.89%
CYP2D6 inhibition - 0.9615 96.15%
CYP1A2 inhibition - 0.7515 75.15%
CYP2C8 inhibition + 0.5077 50.77%
CYP inhibitory promiscuity - 0.8411 84.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5209 52.09%
Eye corrosion - 0.9723 97.23%
Eye irritation - 0.8787 87.87%
Skin irritation - 0.7265 72.65%
Skin corrosion - 0.8946 89.46%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5640 56.40%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5335 53.35%
skin sensitisation - 0.7467 74.67%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6522 65.22%
Acute Oral Toxicity (c) III 0.5699 56.99%
Estrogen receptor binding + 0.7931 79.31%
Androgen receptor binding + 0.7433 74.33%
Thyroid receptor binding + 0.5598 55.98%
Glucocorticoid receptor binding + 0.7650 76.50%
Aromatase binding + 0.7019 70.19%
PPAR gamma + 0.7649 76.49%
Honey bee toxicity - 0.6266 62.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6350 63.50%
Fish aquatic toxicity + 0.9356 93.56%

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 98.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.59% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.12% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.31% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.16% 96.77%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.55% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.64% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.46% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 87.83% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.12% 89.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.09% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.57% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 84.73% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.69% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.42% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.34% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.26% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 81.98% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.29% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.91% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.46% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.12% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.11% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.01% 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.
Euphorbia teheranica

Cross-Links

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PubChem 162906318
LOTUS LTS0195138
wikiData Q105130137