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[(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate

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 8ca05a95-b5b2-436b-ae9b-f51d75187491
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1C(C2C(C(OC1(C)C)C=O)(C(=O)C3CC4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)C)OC(=O)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]2[C@@]([C@H](OC1(C)C)C=O)(C(=O)[C@H]3C[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)C)OC(=O)C
InChI InChI=1S/C43H62O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(46)51-38-35(50-29(3)45)39-42(7,32(26-44)53-40(38,4)5)36(48)31-24-41(6)37(30-22-23-49-27-30)52-34(47)25-43(41,54-39)28(31)2/h22-23,26-27,31-32,35,37-39H,2,8-21,24-25H2,1,3-7H3/t31-,32+,35-,37-,38+,39-,41-,42-,43-/m0/s1
InChI Key ZJKRXJKDQHQSET-GWXZMIDXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H62O11
Molecular Weight 754.90 g/mol
Exact Mass 754.42921279 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 8.26
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9905 99.05%
Caco-2 - 0.8311 83.11%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7249 72.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3673 36.73%
OATP1B3 inhibitior - 0.5298 52.98%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9752 97.52%
P-glycoprotein inhibitior + 0.7853 78.53%
P-glycoprotein substrate + 0.7036 70.36%
CYP3A4 substrate + 0.7149 71.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8438 84.38%
CYP3A4 inhibition + 0.8024 80.24%
CYP2C9 inhibition - 0.7018 70.18%
CYP2C19 inhibition - 0.6248 62.48%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.6454 64.54%
CYP2C8 inhibition + 0.8028 80.28%
CYP inhibitory promiscuity - 0.6482 64.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5991 59.91%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.6617 66.17%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7624 76.24%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5218 52.18%
skin sensitisation - 0.7974 79.74%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5711 57.11%
Acute Oral Toxicity (c) III 0.3964 39.64%
Estrogen receptor binding + 0.8408 84.08%
Androgen receptor binding + 0.7437 74.37%
Thyroid receptor binding + 0.5410 54.10%
Glucocorticoid receptor binding + 0.7613 76.13%
Aromatase binding + 0.6371 63.71%
PPAR gamma + 0.7284 72.84%
Honey bee toxicity - 0.7625 76.25%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8445 84.45%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.33% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.62% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.67% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 95.71% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.37% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.10% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 90.75% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.10% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.11% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.25% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.88% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 85.58% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.64% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.43% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.42% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.83% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.51% 97.25%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.97% 80.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.85% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.77% 83.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.90% 93.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.72% 94.80%

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.
Astrotrichilia voamatata

Cross-Links

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PubChem 101023211
LOTUS LTS0001294
wikiData Q105377952