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Dimethyl 23-acetyloxy-4,7,14-trihydroxy-6,16-dimethyl-25-(2-methylbut-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4,22-dicarboxylate

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 926d2710-ffb1-4fa2-9d25-021f4664b7fa
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name dimethyl 23-acetyloxy-4,7,14-trihydroxy-6,16-dimethyl-25-(2-methylbut-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4,22-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3
InChI Key PRHIFRRGZHSCGI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O16
Molecular Weight 720.70 g/mol
Exact Mass 720.26293531 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.20
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dimethyl 23-acetyloxy-4,7,14-trihydroxy-6,16-dimethyl-25-(2-methylbut-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4,22-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9369 93.69%
Caco-2 - 0.8364 83.64%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8380 83.80%
OATP1B3 inhibitior + 0.9482 94.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9816 98.16%
P-glycoprotein inhibitior + 0.7606 76.06%
P-glycoprotein substrate + 0.7298 72.98%
CYP3A4 substrate + 0.7419 74.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8889 88.89%
CYP3A4 inhibition - 0.9028 90.28%
CYP2C9 inhibition - 0.9063 90.63%
CYP2C19 inhibition - 0.8815 88.15%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.8903 89.03%
CYP2C8 inhibition + 0.7464 74.64%
CYP inhibitory promiscuity - 0.9219 92.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5577 55.77%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.6811 68.11%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4585 45.85%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8493 84.93%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6028 60.28%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.7975 79.75%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding + 0.5527 55.27%
Glucocorticoid receptor binding + 0.7233 72.33%
Aromatase binding + 0.7003 70.03%
PPAR gamma + 0.7480 74.80%
Honey bee toxicity - 0.8865 88.65%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9619 96.19%

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 97.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.77% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.81% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 92.82% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.43% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.34% 91.07%
CHEMBL230 P35354 Cyclooxygenase-2 87.53% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.31% 89.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.20% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.67% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.96% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.32% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.95% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.93% 92.94%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.78% 85.30%
CHEMBL4302 P08183 P-glycoprotein 1 84.71% 92.98%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.45% 97.47%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.51% 97.53%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.88% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.85% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.80% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.74% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.58% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.27% 91.03%
CHEMBL3401 O75469 Pregnane X receptor 82.23% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.61% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.56% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.28% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.07% 96.00%

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.
Azadirachta indica

Cross-Links

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PubChem 4487358
LOTUS LTS0148932
wikiData Q105213713