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Thiomarinol D

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 8fbcf03b-dfe3-4826-9a19-51a8ece8ab91
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhept-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46N2O9S2/c1-4-22(34)18(2)11-10-12-20-16-42-29(28(39)27(20)38)26(37)19(3)15-24(36)41-14-9-7-5-6-8-13-23(35)33-25-30-21(17-43-44-30)32-31(25)40/h10-11,15,17-18,20,22,26-29,34,37-39H,4-9,12-14,16H2,1-3H3,(H,32,40)(H,33,35)/b11-10+,19-15+/t18-,20+,22+,26-,27-,28-,29+/m1/s1
InChI Key WJDAODOGPRMXNX-ZFNRTSIQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46N2O9S2
Molecular Weight 654.80 g/mol
Exact Mass 654.26447340 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 17

Synonyms

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CHEBI:66223
Q27134762
(5S)-1,5-anhydro-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methylhept-2-en-1-yl]-5-[(1R,2E)-1-hydroxy-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-L-arabinitol

2D Structure

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2D Structure of Thiomarinol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8262 82.62%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Nucleus 0.3807 38.07%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8424 84.24%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7495 74.95%
P-glycoprotein inhibitior + 0.6852 68.52%
P-glycoprotein substrate + 0.7145 71.45%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 0.8087 80.87%
CYP2D6 substrate - 0.8677 86.77%
CYP3A4 inhibition - 0.5722 57.22%
CYP2C9 inhibition - 0.6981 69.81%
CYP2C19 inhibition - 0.6509 65.09%
CYP2D6 inhibition - 0.8897 88.97%
CYP1A2 inhibition - 0.7167 71.67%
CYP2C8 inhibition + 0.5861 58.61%
CYP inhibitory promiscuity - 0.7365 73.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6182 61.82%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3601 36.01%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8374 83.74%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9045 90.45%
Acute Oral Toxicity (c) III 0.6182 61.82%
Estrogen receptor binding + 0.7894 78.94%
Androgen receptor binding + 0.6979 69.79%
Thyroid receptor binding - 0.5742 57.42%
Glucocorticoid receptor binding + 0.6603 66.03%
Aromatase binding + 0.6066 60.66%
PPAR gamma + 0.6304 63.04%
Honey bee toxicity - 0.7554 75.54%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5276 52.76%
Fish aquatic toxicity + 0.9789 97.89%

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
CHEMBL2581 P07339 Cathepsin D 98.17% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.99% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.34% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.35% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.28% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.00% 89.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.65% 97.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.03% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.87% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.77% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 90.99% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 90.62% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.12% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.00% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.63% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.53% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 86.94% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.19% 97.29%
CHEMBL325 Q13547 Histone deacetylase 1 84.52% 95.92%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.52% 89.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.38% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 83.83% 95.93%
CHEMBL2535 P11166 Glucose transporter 83.83% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 83.22% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 82.87% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.81% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.76% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.04% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.86% 97.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.75% 95.00%
CHEMBL1829 O15379 Histone deacetylase 3 80.64% 95.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.63% 92.98%

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 70697771
LOTUS LTS0081050
wikiData Q27134762