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[(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-(3-chloropropyl)carbamate

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 0dea2569-bc5d-4453-8ade-1e9a39be1e0a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-(3-chloropropyl)carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H37ClN2O6S/c1-18-8-5-3-4-6-9-19(2)14-23(30)33-21-15-20(11-10-18)34-26(16-21,22-17-36-25(32)29-22)35-24(31)28-13-7-12-27/h3-5,8,14,18,20-22H,6-7,9-13,15-17H2,1-2H3,(H,28,31)(H,29,32)/b4-3+,8-5-,19-14-/t18-,20-,21-,22+,26+/m1/s1
InChI Key ZBKZGKOPNVIOTD-QUIXEILKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H37ClN2O6S
Molecular Weight 541.10 g/mol
Exact Mass 540.2060858 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-(3-chloropropyl)carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9609 96.09%
Caco-2 - 0.7776 77.76%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5609 56.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9797 97.97%
P-glycoprotein inhibitior + 0.8186 81.86%
P-glycoprotein substrate + 0.7539 75.39%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate + 0.5969 59.69%
CYP2D6 substrate - 0.8806 88.06%
CYP3A4 inhibition - 0.8499 84.99%
CYP2C9 inhibition - 0.6937 69.37%
CYP2C19 inhibition - 0.6014 60.14%
CYP2D6 inhibition - 0.8893 88.93%
CYP1A2 inhibition - 0.6356 63.56%
CYP2C8 inhibition + 0.7348 73.48%
CYP inhibitory promiscuity - 0.5166 51.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8113 81.13%
Carcinogenicity (trinary) Non-required 0.5268 52.68%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9745 97.45%
Skin irritation - 0.7564 75.64%
Skin corrosion - 0.9151 91.51%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8256 82.56%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6928 69.28%
skin sensitisation - 0.8290 82.90%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8034 80.34%
Nephrotoxicity - 0.5972 59.72%
Acute Oral Toxicity (c) III 0.5631 56.31%
Estrogen receptor binding + 0.7263 72.63%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding + 0.6520 65.20%
Glucocorticoid receptor binding + 0.7494 74.94%
Aromatase binding + 0.5578 55.78%
PPAR gamma + 0.6993 69.93%
Honey bee toxicity - 0.6527 65.27%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9612 96.12%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.67% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.38% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.49% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 91.86% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 90.52% 94.75%
CHEMBL2581 P07339 Cathepsin D 89.58% 98.95%
CHEMBL4208 P20618 Proteasome component C5 88.72% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.41% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.20% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.13% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.09% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.14% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.06% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.56% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.50% 99.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.22% 94.23%
CHEMBL230 P35354 Cyclooxygenase-2 84.06% 89.63%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.69% 96.90%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.13% 94.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.53% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.28% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.26% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.51% 98.75%
CHEMBL5646 Q6L5J4 FML2_HUMAN 80.15% 100.00%

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 24853810
LOTUS LTS0070260
wikiData Q105370689