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Thiocladospolide B

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 e36307a0-2a39-4b17-8d34-a5b1e662eddc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate
SMILES (Canonical) CC1CCCCCC(=O)C(=O)CC(C(=O)O1)SCC(C(=O)OC)O
SMILES (Isomeric) C[C@@H]1CCCCCC(=O)C(=O)C[C@@H](C(=O)O1)SC[C@H](C(=O)OC)O
InChI InChI=1S/C16H24O7S/c1-10-6-4-3-5-7-11(17)12(18)8-14(16(21)23-10)24-9-13(19)15(20)22-2/h10,13-14,19H,3-9H2,1-2H3/t10-,13-,14+/m1/s1
InChI Key QVKWIAHHXHGDHB-HONMWMINSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H24O7S
Molecular Weight 360.40 g/mol
Exact Mass 360.12427427 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.05
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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Methyl (2S)-2-hydroxy-3-(((3S,12R)-12-methyl-2,5,6-trioxo-1-oxacyclododecan-3-yl)sulfanyl)propanoic acid
Methyl (2S)-2-hydroxy-3-(((3S,12R)-12-methyl-2,5,6-trioxo-1-oxacyclododecan-3-yl)sulphanyl)propanoate
Methyl (2S)-2-hydroxy-3-(((3S,12R)-12-methyl-2,5,6-trioxo-1-oxacyclododecan-3-yl)sulphanyl)propanoic acid
methyl (2S)-2-hydroxy-3-(((3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl)sulfanyl)propanoate
methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate
Methyl (2S)-2-hydroxy-3-{[(3S,12R)-12-methyl-2,5,6-trioxo-1-oxacyclododecan-3-yl]sulfanyl}propanoic acid
Methyl (2S)-2-hydroxy-3-{[(3S,12R)-12-methyl-2,5,6-trioxo-1-oxacyclododecan-3-yl]sulphanyl}propanoate
Methyl (2S)-2-hydroxy-3-{[(3S,12R)-12-methyl-2,5,6-trioxo-1-oxacyclododecan-3-yl]sulphanyl}propanoic acid
RefChem:189457
CHEBI:224213
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Thiocladospolide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9036 90.36%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7570 75.70%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8938 89.38%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5244 52.44%
P-glycoprotein inhibitior - 0.7533 75.33%
P-glycoprotein substrate - 0.7164 71.64%
CYP3A4 substrate + 0.5792 57.92%
CYP2C9 substrate - 0.8182 81.82%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition - 0.6320 63.20%
CYP2C9 inhibition - 0.8986 89.86%
CYP2C19 inhibition - 0.8414 84.14%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.7881 78.81%
CYP2C8 inhibition - 0.8325 83.25%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.7777 77.77%
Eye corrosion - 0.9576 95.76%
Eye irritation - 0.8934 89.34%
Skin irritation - 0.7569 75.69%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.7632 76.32%
Human Ether-a-go-go-Related Gene inhibition - 0.5607 56.07%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.6560 65.60%
skin sensitisation - 0.8331 83.31%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.6184 61.84%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.6995 69.95%
Acute Oral Toxicity (c) III 0.6287 62.87%
Estrogen receptor binding + 0.7174 71.74%
Androgen receptor binding + 0.6623 66.23%
Thyroid receptor binding - 0.5748 57.48%
Glucocorticoid receptor binding + 0.6004 60.04%
Aromatase binding - 0.6237 62.37%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8636 86.36%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9071 90.71%

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 96.75% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.35% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.99% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.61% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.88% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 89.96% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.60% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.47% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.22% 90.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.12% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.83% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.71% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.80% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.09% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.47% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.41% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.40% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.79% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.31% 94.45%
CHEMBL3785 Q8TDS4 Hydroxycarboxylic acid receptor 2 80.16% 94.05%

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 145721002
LOTUS LTS0170645
wikiData Q105228721