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5-Chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-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 c3426e5f-de7b-42a7-819f-5ce1c1a36cc2
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-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/C31H47ClN8O10/c1-17(2)7-5-4-6-8-21-28(47)40-24(9-18(32)12-33-40)29(48)39-23(11-20(43)14-35-39)27(46)37-31(3,16-41)30(49)50-15-25(44)38-22(26(45)36-21)10-19(42)13-34-38/h4-7,17-24,33-35,41-43H,8-16H2,1-3H3,(H,36,45)(H,37,46)
InChI Key OHBCWVJHZZYAHJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H47ClN8O10
Molecular Weight 727.20 g/mol
Exact Mass 726.3103674 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -3.30
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 5

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-methylhepta-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 + 0.5570 55.70%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5261 52.61%
OATP2B1 inhibitior + 0.5598 55.98%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9535 95.35%
P-glycoprotein inhibitior + 0.7257 72.57%
P-glycoprotein substrate + 0.6972 69.72%
CYP3A4 substrate + 0.7031 70.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.7895 78.95%
CYP2C9 inhibition - 0.7674 76.74%
CYP2C19 inhibition - 0.6889 68.89%
CYP2D6 inhibition - 0.8808 88.08%
CYP1A2 inhibition - 0.8175 81.75%
CYP2C8 inhibition + 0.4674 46.74%
CYP inhibitory promiscuity - 0.8967 89.67%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4233 42.33%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.7636 76.36%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis + 0.5322 53.22%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5857 58.57%
skin sensitisation - 0.8295 82.95%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6680 66.80%
Acute Oral Toxicity (c) III 0.5847 58.47%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.7009 70.09%
Thyroid receptor binding + 0.5989 59.89%
Glucocorticoid receptor binding + 0.6665 66.65%
Aromatase binding + 0.5790 57.90%
PPAR gamma + 0.7354 73.54%
Honey bee toxicity - 0.7082 70.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7880 78.80%

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 97.84% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.44% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.54% 96.77%
CHEMBL2581 P07339 Cathepsin D 91.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.46% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.97% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.43% 88.56%
CHEMBL204 P00734 Thrombin 88.58% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL202 P00374 Dihydrofolate reductase 88.37% 89.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.04% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 85.90% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 85.49% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.94% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 84.78% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.54% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.65% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 82.63% 98.03%
CHEMBL4040 P28482 MAP kinase ERK2 82.54% 83.82%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.20% 92.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.06% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 81.33% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.80% 91.03%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.39% 92.32%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.01% 97.47%

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 91977086
LOTUS LTS0252572
wikiData Q104193358