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7-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-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 4a476c1b-d03b-4682-a463-ea23129dcb4a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues
IUPAC Name 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILES (Canonical) CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)OC3C(C(C(O3)CO)O)O)C(=CC4=CSC(=N4)C)C
SMILES (Isomeric) CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)OC3C(C(C(O3)CO)O)O)C(=CC4=CSC(=N4)C)C
InChI InChI=1S/C31H47NO10S/c1-15-8-7-9-20-22(39-20)11-21(16(2)10-19-14-43-18(4)32-19)40-25(34)12-24(31(5,6)29(38)17(3)26(15)35)42-30-28(37)27(36)23(13-33)41-30/h10,14-15,17,20-24,26-28,30,33,35-37H,7-9,11-13H2,1-6H3
InChI Key CZMSBQPHLMPWJG-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) 196.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7682 76.82%
Caco-2 - 0.8335 83.35%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Nucleus 0.5746 57.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8117 81.17%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9394 93.94%
P-glycoprotein inhibitior + 0.6975 69.75%
P-glycoprotein substrate + 0.5554 55.54%
CYP3A4 substrate + 0.7009 70.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8821 88.21%
CYP3A4 inhibition - 0.7492 74.92%
CYP2C9 inhibition - 0.6722 67.22%
CYP2C19 inhibition - 0.6371 63.71%
CYP2D6 inhibition - 0.8921 89.21%
CYP1A2 inhibition - 0.5994 59.94%
CYP2C8 inhibition + 0.6401 64.01%
CYP inhibitory promiscuity - 0.7759 77.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5222 52.22%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9345 93.45%
Skin irritation - 0.7254 72.54%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7099 70.99%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5057 50.57%
skin sensitisation - 0.8298 82.98%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5937 59.37%
Acute Oral Toxicity (c) III 0.5882 58.82%
Estrogen receptor binding + 0.6853 68.53%
Androgen receptor binding + 0.6313 63.13%
Thyroid receptor binding - 0.5925 59.25%
Glucocorticoid receptor binding + 0.6429 64.29%
Aromatase binding + 0.6531 65.31%
PPAR gamma + 0.6284 62.84%
Honey bee toxicity - 0.6899 68.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9772 97.72%

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 96.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.55% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 93.45% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.05% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.89% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.61% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.32% 92.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.60% 93.00%
CHEMBL2581 P07339 Cathepsin D 87.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.70% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.65% 97.36%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.24% 96.39%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.29% 97.53%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.27% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.43% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.50% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.16% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 80.66% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.64% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.46% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.28% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.25% 97.09%

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 75038075
LOTUS LTS0151718
wikiData Q103818208