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14-(Hydroxymethyl)-3-[3-[[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-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 35fd3d30-9a5f-4376-80f9-e6f9e80f7cef
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 14-(hydroxymethyl)-3-[3-[[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-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(=O)C(N(C(=O)C1(CC2=CN(C3=CC=CC=C32)C45CC67C(=O)N(C(C(=O)N6C4NC8=CC=CC=C58)(SS7)CO)C)SC)C)(CO)SC
SMILES (Isomeric) CN1C(=O)C(N(C(=O)C1(CC2=CN(C3=CC=CC=C32)C45CC67C(=O)N(C(C(=O)N6C4NC8=CC=CC=C58)(SS7)CO)C)SC)C)(CO)SC
InChI InChI=1S/C33H36N6O6S4/c1-35-27(44)32(17-40,47-5)36(2)25(42)30(35,46-4)14-19-15-38(23-13-9-6-10-20(19)23)29-16-31-26(43)37(3)33(18-41,49-48-31)28(45)39(31)24(29)34-22-12-8-7-11-21(22)29/h6-13,15,24,34,40-41H,14,16-18H2,1-5H3
InChI Key DNXUJPNYOCDWFN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H36N6O6S4
Molecular Weight 740.90 g/mol
Exact Mass 740.15791758 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-(Hydroxymethyl)-3-[3-[[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-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 + 0.7065 70.65%
Caco-2 - 0.8396 83.96%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.4286 42.86%
OATP2B1 inhibitior + 0.7141 71.41%
OATP1B1 inhibitior + 0.8395 83.95%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8109 81.09%
BSEP inhibitior + 0.9957 99.57%
P-glycoprotein inhibitior + 0.7613 76.13%
P-glycoprotein substrate + 0.7282 72.82%
CYP3A4 substrate + 0.7213 72.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8170 81.70%
CYP3A4 inhibition + 0.5831 58.31%
CYP2C9 inhibition + 0.5431 54.31%
CYP2C19 inhibition - 0.6167 61.67%
CYP2D6 inhibition - 0.8669 86.69%
CYP1A2 inhibition - 0.8028 80.28%
CYP2C8 inhibition + 0.4663 46.63%
CYP inhibitory promiscuity - 0.6670 66.70%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6066 60.66%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.7657 76.57%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7732 77.32%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5893 58.93%
Acute Oral Toxicity (c) II 0.6146 61.46%
Estrogen receptor binding + 0.8176 81.76%
Androgen receptor binding + 0.7758 77.58%
Thyroid receptor binding + 0.6898 68.98%
Glucocorticoid receptor binding + 0.7644 76.44%
Aromatase binding + 0.6724 67.24%
PPAR gamma + 0.7369 73.69%
Honey bee toxicity - 0.8143 81.43%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9346 93.46%

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 98.89% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.80% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 98.67% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.72% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.72% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.56% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 96.62% 92.97%
CHEMBL325 Q13547 Histone deacetylase 1 96.10% 95.92%
CHEMBL230 P35354 Cyclooxygenase-2 95.36% 89.63%
CHEMBL255 P29275 Adenosine A2b receptor 94.86% 98.59%
CHEMBL1914 P06276 Butyrylcholinesterase 94.11% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.49% 91.11%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 91.86% 85.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.50% 99.23%
CHEMBL1829 O15379 Histone deacetylase 3 90.46% 95.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.81% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.75% 89.00%
CHEMBL228 P31645 Serotonin transporter 88.04% 95.51%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.31% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 86.11% 98.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.97% 93.00%
CHEMBL4208 P20618 Proteasome component C5 82.44% 90.00%
CHEMBL3384 Q16512 Protein kinase N1 80.14% 80.71%

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 75069341
LOTUS LTS0252124
wikiData Q103818567