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(1S,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3R,11S,14S)-2-hydroxy-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]-14,18-dimethyl-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 53873b79-9041-45f5-8e7d-f3bf0f600b76
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3R,11S,14S)-2-hydroxy-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]-14,18-dimethyl-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)
SMILES (Isomeric)
InChI InChI=1S/C30H28N6O7S4/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19-,20-,25+,26-,27-,28-,29-,30-/m0/s1
InChI Key YABFNIMWFFFBHC-SMCPGGGZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28N6O7S4
Molecular Weight 712.80 g/mol
Exact Mass 712.09023195 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,3R,11S,14R)-2-hydroxy-3-[(1S,2S,3R,11S,14S)-2-hydroxy-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]-14,18-dimethyl-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 + 0.8685 86.85%
Caco-2 - 0.8312 83.12%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.5666 56.66%
OATP2B1 inhibitior - 0.7116 71.16%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9345 93.45%
P-glycoprotein inhibitior + 0.6918 69.18%
P-glycoprotein substrate + 0.5223 52.23%
CYP3A4 substrate + 0.6201 62.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.7681 76.81%
CYP2C9 inhibition - 0.5696 56.96%
CYP2C19 inhibition - 0.6718 67.18%
CYP2D6 inhibition - 0.8816 88.16%
CYP1A2 inhibition - 0.7568 75.68%
CYP2C8 inhibition - 0.8012 80.12%
CYP inhibitory promiscuity - 0.8170 81.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6404 64.04%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.7724 77.24%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6887 68.87%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6527 65.27%
skin sensitisation - 0.8429 84.29%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7358 73.58%
Acute Oral Toxicity (c) III 0.4852 48.52%
Estrogen receptor binding + 0.7614 76.14%
Androgen receptor binding + 0.7807 78.07%
Thyroid receptor binding + 0.6210 62.10%
Glucocorticoid receptor binding + 0.5849 58.49%
Aromatase binding + 0.6281 62.81%
PPAR gamma + 0.7371 73.71%
Honey bee toxicity - 0.8997 89.97%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8703 87.03%

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 98.25% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.28% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.59% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 90.94% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.93% 91.11%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.77% 85.49%
CHEMBL4208 P20618 Proteasome component C5 88.39% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.15% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.53% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.86% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.52% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 80.21% 98.59%

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 162845612
LOTUS LTS0148402
wikiData Q105345286