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(3S,4S,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

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 712bc47b-1ac8-47de-97f8-bbe1552e39b2
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S,4S,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H45ClN4O7/c1-19-16-20(2)23(5)48-36(46)31(47-7)30(24-12-14-25(42)15-13-24)40-34(44)29(18-27-26-10-8-9-11-28(26)39-32(27)37)41(6)35(45)22(4)38-33(43)21(3)17-19/h8-16,20-23,29-31,39,42H,17-18H2,1-7H3,(H,38,43)(H,40,44)/b19-16+/t20-,21+,22+,23-,29-,30+,31+/m1/s1
InChI Key SRZJEPUYAKAFIE-KCQCJHCESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45ClN4O7
Molecular Weight 681.20 g/mol
Exact Mass 680.2976775 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.83
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEBI:84381
CHEMBL2426320
Q27157723
(3S,4S,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

2D Structure

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2D Structure of (3S,4S,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

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 - 0.8176 81.76%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3824 38.24%
OATP2B1 inhibitior + 0.7171 71.71%
OATP1B1 inhibitior + 0.7053 70.53%
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 + 0.8261 82.61%
P-glycoprotein substrate + 0.7425 74.25%
CYP3A4 substrate + 0.7452 74.52%
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 + 0.7773 77.73%
CYP inhibitory promiscuity + 0.7448 74.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Danger 0.4427 44.27%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9356 93.56%
Skin irritation - 0.7789 77.89%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7009 70.09%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5417 54.17%
skin sensitisation - 0.8728 87.28%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6021 60.21%
Acute Oral Toxicity (c) III 0.5811 58.11%
Estrogen receptor binding + 0.7799 77.99%
Androgen receptor binding + 0.7899 78.99%
Thyroid receptor binding + 0.6605 66.05%
Glucocorticoid receptor binding + 0.7868 78.68%
Aromatase binding + 0.5395 53.95%
PPAR gamma + 0.7868 78.68%
Honey bee toxicity - 0.7211 72.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
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
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.93% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.64% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.28% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.69% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.65% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.10% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.16% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.69% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.61% 89.44%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.40% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.77% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.90% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.39% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.14% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 85.12% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 85.10% 98.59%
CHEMBL4208 P20618 Proteasome component C5 85.09% 90.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.11% 89.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.75% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.72% 86.92%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.19% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.35% 95.89%

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 73349255
LOTUS LTS0033816
wikiData Q27157723