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Thiomarinol F

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 d6460816-1444-4c27-813b-4016cc12c4ec
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
IUPAC Name [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[3,4-dihydroxy-5-[(E)-4-methyl-5-oxohex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,20,25-28,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+
InChI Key FALNLLBJTDMUIP-BFHPBESDSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42N2O9S2
Molecular Weight 638.80 g/mol
Exact Mass 638.23317327 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.64
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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TMF cpd
RefChem:932989
(8-oxo-8-((5-oxo-4H-dithiolo(4,3-b)pyrrol-6-yl)amino)octyl) (E)-4-(3,4-dihydroxy-5-((E)-4-methyl-5-oxohex-2-enyl)oxan-2-yl)-4-hydroxy-3-methylbut-2-enoate
(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)-4-methyl-5-oxohex-2-enyl)oxan-2-yl)-4-hydroxy-3-methylbut-2-enoate
182155-01-7
Thiomarinol F

2D Structure

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2D Structure of Thiomarinol F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6561 65.61%
Caco-2 - 0.8511 85.11%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Nucleus 0.4734 47.34%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8558 85.58%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8182 81.82%
P-glycoprotein inhibitior + 0.7103 71.03%
P-glycoprotein substrate + 0.7039 70.39%
CYP3A4 substrate + 0.7055 70.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition - 0.5939 59.39%
CYP2C9 inhibition - 0.6941 69.41%
CYP2C19 inhibition - 0.6301 63.01%
CYP2D6 inhibition - 0.8955 89.55%
CYP1A2 inhibition - 0.7290 72.90%
CYP2C8 inhibition + 0.5593 55.93%
CYP inhibitory promiscuity - 0.6956 69.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5997 59.97%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9304 93.04%
Skin irritation - 0.7589 75.89%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4642 46.42%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8421 84.21%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8962 89.62%
Acute Oral Toxicity (c) III 0.6229 62.29%
Estrogen receptor binding + 0.7507 75.07%
Androgen receptor binding + 0.7340 73.40%
Thyroid receptor binding - 0.5257 52.57%
Glucocorticoid receptor binding + 0.6414 64.14%
Aromatase binding + 0.5927 59.27%
PPAR gamma + 0.6254 62.54%
Honey bee toxicity - 0.7456 74.56%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5176 51.76%
Fish aquatic toxicity + 0.9487 94.87%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.10% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.63% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.17% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.45% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.15% 97.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.96% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.42% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.91% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 90.52% 83.82%
CHEMBL255 P29275 Adenosine A2b receptor 90.45% 98.59%
CHEMBL325 Q13547 Histone deacetylase 1 90.23% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 88.09% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.08% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 87.91% 92.98%
CHEMBL3401 O75469 Pregnane X receptor 87.54% 94.73%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.71% 89.67%
CHEMBL5255 O00206 Toll-like receptor 4 85.84% 92.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.81% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.92% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.68% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.24% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.20% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.96% 94.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.92% 97.29%
CHEMBL340 P08684 Cytochrome P450 3A4 82.18% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.15% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.06% 89.50%
CHEMBL1829 O15379 Histone deacetylase 3 81.56% 95.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.15% 95.56%
CHEMBL2535 P11166 Glucose transporter 80.14% 98.75%

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 9964036
LOTUS LTS0107679
wikiData Q75065653