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(1R,3R,11S,14R)-14-(hydroxymethyl)-3-[(1R,4R)-1-(hydroxymethyl)-7-methyl-4-[(1-methylindol-3-yl)methyl]-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-5-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-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 166d2a94-518a-4d82-8fbc-3a6b6ec30553
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,3R,11S,14R)-14-(hydroxymethyl)-3-[(1R,4R)-1-(hydroxymethyl)-7-methyl-4-[(1-methylindol-3-yl)methyl]-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-5-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
SMILES (Canonical) CN1C=C(C2=CC=CC=C21)CC34C(=O)N(C(C(=O)N3C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)(SS4)CO)C
SMILES (Isomeric) CN1C=C(C2=CC=CC=C21)C[C@@]34C(=O)N([C@@](C(=O)N3[C@@]56C[C@@]78C(=O)N([C@@](C(=O)N7[C@@H]5NC9=CC=CC=C69)(SS8)CO)C)(SS4)CO)C
InChI InChI=1S/C31H30N6O6S4/c1-33-13-17(18-8-4-7-11-21(18)33)12-28-23(40)34(2)31(16-39,47-44-28)26(43)37(28)27-14-29-24(41)35(3)30(15-38,46-45-29)25(42)36(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m0/s1
InChI Key DZRJLJPPUJADOO-KHMLTABWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30N6O6S4
Molecular Weight 710.90 g/mol
Exact Mass 710.11096739 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3R,11S,14R)-14-(hydroxymethyl)-3-[(1R,4R)-1-(hydroxymethyl)-7-methyl-4-[(1-methylindol-3-yl)methyl]-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-5-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8405 84.05%
Caco-2 - 0.8284 82.84%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5514 55.14%
OATP2B1 inhibitior + 0.7186 71.86%
OATP1B1 inhibitior + 0.8354 83.54%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8359 83.59%
BSEP inhibitior + 0.9683 96.83%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate + 0.6825 68.25%
CYP3A4 substrate + 0.7038 70.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8102 81.02%
CYP3A4 inhibition + 0.5148 51.48%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.6616 66.16%
CYP2D6 inhibition - 0.8803 88.03%
CYP1A2 inhibition - 0.8254 82.54%
CYP2C8 inhibition - 0.6136 61.36%
CYP inhibitory promiscuity - 0.7770 77.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6105 61.05%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9208 92.08%
Skin irritation - 0.7667 76.67%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7304 73.04%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7084 70.84%
Acute Oral Toxicity (c) II 0.6805 68.05%
Estrogen receptor binding + 0.8285 82.85%
Androgen receptor binding + 0.7829 78.29%
Thyroid receptor binding + 0.6753 67.53%
Glucocorticoid receptor binding + 0.7312 73.12%
Aromatase binding + 0.6558 65.58%
PPAR gamma + 0.7786 77.86%
Honey bee toxicity - 0.8454 84.54%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9603 96.03%

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 99.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.52% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 97.44% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.89% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.82% 93.99%
CHEMBL3524 P56524 Histone deacetylase 4 96.52% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.21% 90.08%
CHEMBL1914 P06276 Butyrylcholinesterase 94.71% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.36% 91.11%
CHEMBL228 P31645 Serotonin transporter 92.93% 95.51%
CHEMBL325 Q13547 Histone deacetylase 1 92.39% 95.92%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 91.56% 85.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.73% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 90.07% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.54% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.16% 88.56%
CHEMBL4208 P20618 Proteasome component C5 87.56% 90.00%
CHEMBL299 P17252 Protein kinase C alpha 87.16% 98.03%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.57% 96.39%
CHEMBL202 P00374 Dihydrofolate reductase 82.97% 89.92%
CHEMBL1829 O15379 Histone deacetylase 3 82.74% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.66% 82.69%
CHEMBL4531 P17931 Galectin-3 80.56% 96.90%

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 163023444
LOTUS LTS0274373
wikiData Q104991956