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Elaeodendroside T

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 e7b06240-5853-4dbf-b1e5-052921bf4955
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
SMILES (Canonical) CC1CC(C2(C(O1)OC3C=C4CCC5C(C4(CC3O2)C)CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC
SMILES (Isomeric) C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C=C4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C)CC[C@]6([C@@]5(C[C@@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC
InChI InChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1
InChI Key CTLHRQFAFGUEQH-HAVIGHGVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O10
Molecular Weight 588.70 g/mol
Exact Mass 588.29344760 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEBI:65828
(1R,2S,3aS,3bR,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-11-methoxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-2,3,3a,3b,4,5,6a,9,10,11,11a,12a,13,13a,13b,14,15,15a-octadecahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-2-yl acetate
CHEMBL228831
Q27134321
[(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate

2D Structure

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2D Structure of Elaeodendroside T

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9819 98.19%
Caco-2 - 0.8026 80.26%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8734 87.34%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9801 98.01%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7864 78.64%
BSEP inhibitior + 0.9052 90.52%
P-glycoprotein inhibitior + 0.7374 73.74%
P-glycoprotein substrate + 0.7035 70.35%
CYP3A4 substrate + 0.7441 74.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9054 90.54%
CYP3A4 inhibition - 0.8115 81.15%
CYP2C9 inhibition - 0.9014 90.14%
CYP2C19 inhibition - 0.9519 95.19%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.9079 90.79%
CYP2C8 inhibition + 0.7859 78.59%
CYP inhibitory promiscuity - 0.9405 94.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4657 46.57%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9368 93.68%
Skin irritation + 0.5262 52.62%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4378 43.78%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5386 53.86%
skin sensitisation - 0.9187 91.87%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6007 60.07%
Acute Oral Toxicity (c) I 0.8103 81.03%
Estrogen receptor binding + 0.7493 74.93%
Androgen receptor binding + 0.7877 78.77%
Thyroid receptor binding - 0.5270 52.70%
Glucocorticoid receptor binding + 0.7894 78.94%
Aromatase binding + 0.7007 70.07%
PPAR gamma + 0.6430 64.30%
Honey bee toxicity - 0.5947 59.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9726 97.26%

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 98.68% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.82% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.59% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.96% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.77% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.51% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.21% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.57% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.40% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.56% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.26% 81.11%
CHEMBL1871 P10275 Androgen Receptor 86.43% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.16% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.04% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.09% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 84.57% 92.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.11% 85.30%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.49% 92.62%
CHEMBL4208 P20618 Proteasome component C5 83.36% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.19% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.93% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.86% 96.77%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.61% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.54% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.67% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.50% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.19% 82.69%

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.
There are no matching plants.

Cross-Links

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PubChem 16736470
LOTUS LTS0047211
wikiData Q27134321