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(1S,2S,3R,11R,14S)-2-hydroxy-14-[(1S)-1-hydroxyethyl]-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-[(1S)-1-hydroxyethyl]-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 2b4548b6-2046-4265-9752-a92d7b827d83
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,2S,3R,11R,14S)-2-hydroxy-14-[(1S)-1-hydroxyethyl]-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-[(1S)-1-hydroxyethyl]-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) CC(C12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C(C)O)C)O)O
SMILES (Isomeric) C[C@@H]([C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@@]67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)[C@H](C)O)C)O)O
InChI InChI=1S/C32H32N6O8S4/c1-13(39)29-25(45)37-21-27(15-9-5-7-11-17(15)33-21,19(41)31(37,49-47-29)23(43)35(29)3)28-16-10-6-8-12-18(16)34-22(28)38-26(46)30(14(2)40)36(4)24(44)32(38,20(28)42)50-48-30/h5-14,19-22,33-34,39-42H,1-4H3/t13-,14-,19-,20-,21+,22+,27-,28+,29-,30-,31-,32-/m0/s1
InChI Key SYHNGIDZSPMVHV-CPIWIBQQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H32N6O8S4
Molecular Weight 756.90 g/mol
Exact Mass 756.11644669 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,3R,11R,14S)-2-hydroxy-14-[(1S)-1-hydroxyethyl]-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-[(1S)-1-hydroxyethyl]-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 + 0.7977 79.77%
Caco-2 - 0.8409 84.09%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.6133 61.33%
OATP2B1 inhibitior + 0.5730 57.30%
OATP1B1 inhibitior + 0.9154 91.54%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9241 92.41%
P-glycoprotein inhibitior + 0.7149 71.49%
P-glycoprotein substrate + 0.5326 53.26%
CYP3A4 substrate + 0.5719 57.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8087 80.87%
CYP3A4 inhibition - 0.8335 83.35%
CYP2C9 inhibition - 0.5720 57.20%
CYP2C19 inhibition - 0.6451 64.51%
CYP2D6 inhibition - 0.8939 89.39%
CYP1A2 inhibition - 0.7668 76.68%
CYP2C8 inhibition - 0.9069 90.69%
CYP inhibitory promiscuity - 0.8761 87.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6106 61.06%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6764 67.64%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8601 86.01%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5446 54.46%
Acute Oral Toxicity (c) III 0.5481 54.81%
Estrogen receptor binding + 0.7687 76.87%
Androgen receptor binding + 0.7814 78.14%
Thyroid receptor binding + 0.6574 65.74%
Glucocorticoid receptor binding + 0.6230 62.30%
Aromatase binding + 0.6010 60.10%
PPAR gamma + 0.7547 75.47%
Honey bee toxicity - 0.8977 89.77%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8896 88.96%

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 98.64% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.70% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.57% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.05% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.77% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 89.76% 92.97%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.03% 93.40%
CHEMBL4208 P20618 Proteasome component C5 87.87% 90.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.10% 94.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.88% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.33% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.42% 91.11%

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 162876060
LOTUS LTS0233333
wikiData Q105263575