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(1S,3R,11R,14S)-14-(hydroxymethyl)-3-[(1R,3S,11S,14R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-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 0ee121f9-ff78-4712-b527-78759d0770a9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,3R,11R,14S)-14-(hydroxymethyl)-3-[(1R,3S,11S,14R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-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)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C
SMILES (Isomeric) CN1C(=O)[C@]23C[C@@]4([C@H](N2C(=O)[C@]1(SS3)CO)NC5=CC=CC=C54)[C@]67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)CO)C
InChI InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20+,25+,26-,27+,28-,29+,30-
InChI Key PZPPOCZWRGNKIR-AUCVCKNZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28N6O6S4
Molecular Weight 696.80 g/mol
Exact Mass 696.09531733 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.33
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,11R,14S)-14-(hydroxymethyl)-3-[(1R,3S,11S,14R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-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 + 0.8383 83.83%
Caco-2 - 0.8305 83.05%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6316 63.16%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8782 87.82%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9258 92.58%
P-glycoprotein inhibitior + 0.7287 72.87%
P-glycoprotein substrate - 0.5219 52.19%
CYP3A4 substrate + 0.6148 61.48%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.7915 79.15%
CYP3A4 inhibition - 0.6690 66.90%
CYP2C9 inhibition - 0.5768 57.68%
CYP2C19 inhibition - 0.6636 66.36%
CYP2D6 inhibition - 0.8662 86.62%
CYP1A2 inhibition - 0.7601 76.01%
CYP2C8 inhibition - 0.9094 90.94%
CYP inhibitory promiscuity - 0.8569 85.69%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6237 62.37%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.7631 76.31%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7458 74.58%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8369 83.69%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6035 60.35%
Acute Oral Toxicity (c) II 0.4891 48.91%
Estrogen receptor binding + 0.7606 76.06%
Androgen receptor binding + 0.7860 78.60%
Thyroid receptor binding + 0.6266 62.66%
Glucocorticoid receptor binding + 0.6150 61.50%
Aromatase binding + 0.6404 64.04%
PPAR gamma + 0.7260 72.60%
Honey bee toxicity - 0.9401 94.01%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9692 96.92%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 40 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.91% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 92.26% 92.97%
CHEMBL4208 P20618 Proteasome component C5 89.49% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.69% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 88.27% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 84.80% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.27% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.99% 99.23%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.59% 85.49%

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 92221141
LOTUS LTS0198715
wikiData Q105217063