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5-Chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylocta-2,4-dienyl)-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

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 944b63ff-baf7-4848-8ddd-9dfbb947eda6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylocta-2,4-dienyl)-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H49ClN8O10/c1-4-18(2)8-6-5-7-9-22-29(48)41-25(10-19(33)13-34-41)30(49)40-24(12-21(44)15-36-40)28(47)38-32(3,17-42)31(50)51-16-26(45)39-23(27(46)37-22)11-20(43)14-35-39/h5-8,18-25,34-36,42-44H,4,9-17H2,1-3H3,(H,37,46)(H,38,47)
InChI Key ZMXLUTHDKBRUFP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H49ClN8O10
Molecular Weight 741.20 g/mol
Exact Mass 740.3260175 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -2.91
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylocta-2,4-dienyl)-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6089 60.89%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4729 47.29%
OATP2B1 inhibitior + 0.5584 55.84%
OATP1B1 inhibitior + 0.7991 79.91%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9265 92.65%
P-glycoprotein inhibitior + 0.7327 73.27%
P-glycoprotein substrate + 0.7025 70.25%
CYP3A4 substrate + 0.7062 70.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.7599 75.99%
CYP2C9 inhibition - 0.7567 75.67%
CYP2C19 inhibition - 0.6962 69.62%
CYP2D6 inhibition - 0.8772 87.72%
CYP1A2 inhibition - 0.7988 79.88%
CYP2C8 inhibition + 0.5555 55.55%
CYP inhibitory promiscuity - 0.9044 90.44%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.4312 43.12%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.7624 76.24%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.5578 55.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4490 44.90%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5482 54.82%
skin sensitisation - 0.8313 83.13%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6418 64.18%
Acute Oral Toxicity (c) III 0.5782 57.82%
Estrogen receptor binding + 0.8169 81.69%
Androgen receptor binding + 0.7064 70.64%
Thyroid receptor binding + 0.5880 58.80%
Glucocorticoid receptor binding + 0.6471 64.71%
Aromatase binding + 0.5871 58.71%
PPAR gamma + 0.7148 71.48%
Honey bee toxicity - 0.6884 68.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7711 77.11%

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 98.02% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.34% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL202 P00374 Dihydrofolate reductase 94.65% 89.92%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.28% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.07% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.16% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.82% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.17% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.54% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.15% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.05% 88.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.14% 97.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.04% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 84.81% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 84.75% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.92% 89.50%
CHEMBL204 P00734 Thrombin 83.52% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.40% 97.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.02% 92.78%
CHEMBL340 P08684 Cytochrome P450 3A4 82.69% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.21% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.21% 92.32%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.54% 96.61%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.34% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.86% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.18% 94.66%

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 162868940
LOTUS LTS0251154
wikiData Q104202590