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Chrondramide 8

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 65c7b9bc-5f99-47f9-807a-46471e889f50
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S,7R,10S,13S,15Z,17S,18R)-4-(3-chloro-4-hydroxyphenyl)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical) CC1CC(=CC(C(OC(=O)C(C(NC(=O)C(N(C(=O)C(NC1=O)C)C)CC2=C(NC3=CC=CC=C32)Cl)C4=CC(=C(C=C4)O)Cl)OC)C)C)C
SMILES (Isomeric) C[C@H]1C/C(=C\[C@@H]([C@H](OC(=O)[C@H](C(NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=C(NC3=CC=CC=C32)Cl)C4=CC(=C(C=C4)O)Cl)OC)C)C)/C
InChI InChI=1S/C36H44Cl2N4O7/c1-18-14-19(2)22(5)49-36(47)31(48-7)30(23-12-13-29(43)26(37)16-23)41-34(45)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(46)21(4)39-33(44)20(3)15-18/h8-14,16,19-22,28,30-31,40,43H,15,17H2,1-7H3,(H,39,44)(H,41,45)/b18-14-/t19-,20-,21-,22+,28+,30?,31-/m0/s1
InChI Key YGRVKYXOTVIKQJ-PPAQWXKVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H44Cl2N4O7
Molecular Weight 715.70 g/mol
Exact Mass 714.2587051 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.48
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chrondramide 8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9693 96.93%
Caco-2 - 0.8312 83.12%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3824 38.24%
OATP2B1 inhibitior + 0.7158 71.58%
OATP1B1 inhibitior + 0.7429 74.29%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9044 90.44%
BSEP inhibitior + 0.9895 98.95%
P-glycoprotein inhibitior + 0.8140 81.40%
P-glycoprotein substrate + 0.7114 71.14%
CYP3A4 substrate + 0.7446 74.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8343 83.43%
CYP3A4 inhibition + 0.5440 54.40%
CYP2C9 inhibition - 0.6094 60.94%
CYP2C19 inhibition - 0.5822 58.22%
CYP2D6 inhibition - 0.8322 83.22%
CYP1A2 inhibition - 0.7582 75.82%
CYP2C8 inhibition + 0.7586 75.86%
CYP inhibitory promiscuity + 0.7448 74.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Danger 0.4427 44.27%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9330 93.30%
Skin irritation - 0.7789 77.89%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6553 65.53%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6040 60.40%
skin sensitisation - 0.8728 87.28%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7139 71.39%
Acute Oral Toxicity (c) III 0.5811 58.11%
Estrogen receptor binding + 0.8073 80.73%
Androgen receptor binding + 0.7808 78.08%
Thyroid receptor binding + 0.6867 68.67%
Glucocorticoid receptor binding + 0.7928 79.28%
Aromatase binding + 0.5682 56.82%
PPAR gamma + 0.7986 79.86%
Honey bee toxicity - 0.7465 74.65%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9941 99.41%

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 99.28% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.39% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.14% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.27% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.19% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.78% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.33% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.00% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.96% 99.15%
CHEMBL4208 P20618 Proteasome component C5 91.51% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.29% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.40% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 89.84% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.74% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.59% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 87.16% 94.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.69% 86.92%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.21% 96.39%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.08% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.41% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.49% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.67% 97.31%
CHEMBL217 P14416 Dopamine D2 receptor 81.85% 95.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.03% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.74% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 80.64% 98.59%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.60% 80.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139588596
LOTUS LTS0037935
wikiData Q105348241