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4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-16-[3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

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 eea88602-d0c0-4c33-be54-d216e8d0e293
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues
IUPAC Name 4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-16-[3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILES (Canonical) CC1CCCC=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)OC2C(C(C(O2)CO)O)O)C(=CC3=CSC(=N3)C)CO
SMILES (Isomeric) CC1CCCC=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)OC2C(C(C(O2)CO)O)O)C(=CC3=CSC(=N3)C)CO
InChI InChI=1S/C31H47NO10S/c1-17-10-8-6-7-9-11-22(20(14-33)12-21-16-43-19(3)32-21)40-25(35)13-24(31(4,5)29(39)18(2)26(17)36)42-30-28(38)27(37)23(15-34)41-30/h7,9,12,16-18,22-24,26-28,30,33-34,36-38H,6,8,10-11,13-15H2,1-5H3
InChI Key BZJBHDAWXKPZED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H47NO10S
Molecular Weight 625.80 g/mol
Exact Mass 625.29206787 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-16-[3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6635 66.35%
Caco-2 - 0.8369 83.69%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Nucleus 0.5046 50.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8100 81.00%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9861 98.61%
P-glycoprotein inhibitior + 0.7254 72.54%
P-glycoprotein substrate - 0.5634 56.34%
CYP3A4 substrate + 0.6984 69.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8854 88.54%
CYP3A4 inhibition - 0.8327 83.27%
CYP2C9 inhibition - 0.7067 70.67%
CYP2C19 inhibition - 0.6289 62.89%
CYP2D6 inhibition - 0.8957 89.57%
CYP1A2 inhibition - 0.6399 63.99%
CYP2C8 inhibition + 0.6586 65.86%
CYP inhibitory promiscuity - 0.7510 75.10%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5218 52.18%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9368 93.68%
Skin irritation - 0.7365 73.65%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.5924 59.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7530 75.30%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5557 55.57%
skin sensitisation - 0.8365 83.65%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5720 57.20%
Acute Oral Toxicity (c) III 0.6076 60.76%
Estrogen receptor binding + 0.7525 75.25%
Androgen receptor binding + 0.6650 66.50%
Thyroid receptor binding - 0.5351 53.51%
Glucocorticoid receptor binding + 0.6766 67.66%
Aromatase binding + 0.6602 66.02%
PPAR gamma + 0.6239 62.39%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9702 97.02%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.66% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.65% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.21% 91.11%
CHEMBL325 Q13547 Histone deacetylase 1 90.35% 95.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.20% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.69% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 86.78% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.08% 93.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.83% 86.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.11% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.96% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.38% 99.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.97% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.67% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.63% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.06% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.26% 93.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.60% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.16% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 75038208
LOTUS LTS0176715
wikiData Q103817177