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(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-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 97dc6cca-5f13-4ad7-88d4-be6d03a96695
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,2S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H28N6O8S6/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-49-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-50-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27+,28?,29-,30-/m0/s1
InChI Key CZHZTVHMGFRKRJ-LTEJGUQOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H28N6O8S6
Molecular Weight 793.00 g/mol
Exact Mass 792.02928891 g/mol
Topological Polar Surface Area (TPSA) 338.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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CHEBI:200704
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione

2D Structure

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2D Structure of (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8407 84.07%
Caco-2 - 0.8431 84.31%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.4912 49.12%
OATP2B1 inhibitior - 0.5681 56.81%
OATP1B1 inhibitior + 0.8566 85.66%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9305 93.05%
P-glycoprotein inhibitior + 0.7169 71.69%
P-glycoprotein substrate - 0.5353 53.53%
CYP3A4 substrate + 0.6065 60.65%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8052 80.52%
CYP3A4 inhibition - 0.7782 77.82%
CYP2C9 inhibition - 0.5818 58.18%
CYP2C19 inhibition - 0.6453 64.53%
CYP2D6 inhibition - 0.8610 86.10%
CYP1A2 inhibition - 0.7452 74.52%
CYP2C8 inhibition - 0.8674 86.74%
CYP inhibitory promiscuity - 0.7539 75.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6446 64.46%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6890 68.90%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6556 65.56%
skin sensitisation - 0.8346 83.46%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7329 73.29%
Acute Oral Toxicity (c) III 0.5060 50.60%
Estrogen receptor binding + 0.7581 75.81%
Androgen receptor binding + 0.7797 77.97%
Thyroid receptor binding + 0.6133 61.33%
Glucocorticoid receptor binding + 0.6181 61.81%
Aromatase binding + 0.6384 63.84%
PPAR gamma + 0.7342 73.42%
Honey bee toxicity - 0.9174 91.74%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8683 86.83%

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 98.08% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.55% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.14% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 90.07% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.00% 91.11%
CHEMBL4208 P20618 Proteasome component C5 88.90% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.79% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.43% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.46% 99.23%

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 70686218
LOTUS LTS0093631
wikiData Q104972810