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Chrondramide 6

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 1f71435c-b66f-40c7-8a56-1bf201c14ef8
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[2-chloro-4-[(3S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H52Cl2N4O13/c1-18-14-19(2)22(5)59-41(57)34(58-7)31(23-12-13-29(26(43)16-23)60-42-30(39(54)55)32(49)33(50)40(56)61-42)47-37(52)28(17-25-24-10-8-9-11-27(24)46-35(25)44)48(6)38(53)21(4)45-36(51)20(3)15-18/h8-14,16,19-22,28,30-34,40,42,46,49-50,56H,15,17H2,1-7H3,(H,45,51)(H,47,52)(H,54,55)/b18-14-/t19-,20-,21-,22+,28+,30?,31?,32?,33?,34-,40?,42?/m0/s1
InChI Key HAVFZVFKBRZERX-SOESTTFDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H52Cl2N4O13
Molecular Weight 891.80 g/mol
Exact Mass 890.2907931 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.25
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chrondramide 6

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8833 88.33%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3261 32.61%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.7666 76.66%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9294 92.94%
BSEP inhibitior + 0.9558 95.58%
P-glycoprotein inhibitior + 0.7606 76.06%
P-glycoprotein substrate + 0.7745 77.45%
CYP3A4 substrate + 0.7547 75.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.7493 74.93%
CYP2C9 inhibition - 0.7237 72.37%
CYP2C19 inhibition - 0.7231 72.31%
CYP2D6 inhibition - 0.8507 85.07%
CYP1A2 inhibition - 0.7984 79.84%
CYP2C8 inhibition + 0.8057 80.57%
CYP inhibitory promiscuity + 0.5065 50.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Danger 0.4449 44.49%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.7728 77.28%
Skin corrosion - 0.9288 92.88%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7636 76.36%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.6272 62.72%
skin sensitisation - 0.8667 86.67%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7753 77.53%
Acute Oral Toxicity (c) III 0.5676 56.76%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.7438 74.38%
Thyroid receptor binding + 0.6486 64.86%
Glucocorticoid receptor binding + 0.7603 76.03%
Aromatase binding + 0.6198 61.98%
PPAR gamma + 0.7766 77.66%
Honey bee toxicity - 0.6938 69.38%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5551 55.51%
Fish aquatic toxicity + 0.9860 98.60%

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
CHEMBL2581 P07339 Cathepsin D 98.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.83% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.10% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.87% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.80% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.45% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.26% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.93% 89.44%
CHEMBL220 P22303 Acetylcholinesterase 91.89% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.53% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.26% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.21% 86.92%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.53% 91.71%
CHEMBL4208 P20618 Proteasome component C5 88.61% 90.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.05% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.00% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.74% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 84.61% 83.82%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.57% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.47% 89.50%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 84.43% 89.76%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.90% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.64% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.63% 100.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.24% 96.39%
CHEMBL4302 P08183 P-glycoprotein 1 82.21% 92.98%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.79% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.88% 96.00%
CHEMBL5028 O14672 ADAM10 80.65% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.12% 97.14%

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 139587208
LOTUS LTS0052324
wikiData Q77560428