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(1S,4R,7R,9R)-4-(hydroxymethyl)-9-[3-[[(2R,5R)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

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 297d5e30-3829-4097-a7dd-88644820b5be
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,4R,7R,9R)-4-(hydroxymethyl)-9-[3-[[(2R,5R)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H42N6O6S4/c1-37-29(46)34(19-42,50-6)38(2)27(44)32(37,48-4)16-21-17-40(25-15-11-8-12-22(21)25)31-18-33(49-5)28(45)39(3)35(20-43,51-7)30(47)41(33)26(31)36-24-14-10-9-13-23(24)31/h8-15,17,26,36,42-43H,16,18-20H2,1-7H3/t26-,31+,32+,33+,34+,35+/m0/s1
InChI Key YDUJBQZOCBSEQA-VIPFADIOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42N6O6S4
Molecular Weight 771.00 g/mol
Exact Mass 770.20486777 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,7R,9R)-4-(hydroxymethyl)-9-[3-[[(2R,5R)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7330 73.30%
Caco-2 - 0.8353 83.53%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.3733 37.33%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8482 84.82%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8258 82.58%
BSEP inhibitior + 0.9951 99.51%
P-glycoprotein inhibitior + 0.7635 76.35%
P-glycoprotein substrate + 0.7100 71.00%
CYP3A4 substrate + 0.7093 70.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8014 80.14%
CYP3A4 inhibition - 0.6592 65.92%
CYP2C9 inhibition + 0.5485 54.85%
CYP2C19 inhibition - 0.6508 65.08%
CYP2D6 inhibition - 0.8863 88.63%
CYP1A2 inhibition - 0.8160 81.60%
CYP2C8 inhibition + 0.4514 45.14%
CYP inhibitory promiscuity - 0.7506 75.06%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6012 60.12%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7734 77.34%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8143 81.43%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8490 84.90%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6646 66.46%
Acute Oral Toxicity (c) II 0.4264 42.64%
Estrogen receptor binding + 0.8067 80.67%
Androgen receptor binding + 0.7756 77.56%
Thyroid receptor binding + 0.6866 68.66%
Glucocorticoid receptor binding + 0.7627 76.27%
Aromatase binding + 0.6643 66.43%
PPAR gamma + 0.7253 72.53%
Honey bee toxicity - 0.8383 83.83%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8873 88.73%

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 98.96% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 98.79% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.84% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.41% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.34% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.80% 93.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.66% 97.25%
CHEMBL3524 P56524 Histone deacetylase 4 92.40% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.51% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.14% 88.56%
CHEMBL299 P17252 Protein kinase C alpha 89.57% 98.03%
CHEMBL325 Q13547 Histone deacetylase 1 89.14% 95.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.40% 99.23%
CHEMBL202 P00374 Dihydrofolate reductase 87.31% 89.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.22% 89.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.52% 85.49%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.85% 82.69%
CHEMBL4208 P20618 Proteasome component C5 84.49% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.82% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.70% 86.33%
CHEMBL228 P31645 Serotonin transporter 81.39% 95.51%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.22% 96.37%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.68% 95.83%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.13% 96.25%

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 162881923
LOTUS LTS0123487
wikiData Q105347039