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(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,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-(hydroxymethyl)-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 a1129a0a-f407-4f14-b937-45e0d170c18c
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,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-(hydroxymethyl)-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)C23C(C4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C)O)O
SMILES (Isomeric) CN1C(=O)[C@@]23[C@H]([C@]4([C@@H](N2C(=O)[C@@]1(SS3)CO)NC5=CC=CC=C54)[C@]67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)CO)C)O)O
InChI InChI=1S/C30H28N6O8S4/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)45-47-29)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)48-46-26/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 VGJIEAUSEFTEPX-LRESJZTJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28N6O8S4
Molecular Weight 728.80 g/mol
Exact Mass 728.08514657 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.72
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,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,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-(hydroxymethyl)-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 + 0.8666 86.66%
Caco-2 - 0.8376 83.76%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.8000 80.00%
Subcellular localzation Mitochondria 0.5328 53.28%
OATP2B1 inhibitior - 0.7099 70.99%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9110 91.10%
P-glycoprotein inhibitior + 0.7079 70.79%
P-glycoprotein substrate - 0.5065 50.65%
CYP3A4 substrate + 0.5782 57.82%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8052 80.52%
CYP3A4 inhibition - 0.7651 76.51%
CYP2C9 inhibition - 0.5564 55.64%
CYP2C19 inhibition - 0.6429 64.29%
CYP2D6 inhibition - 0.8695 86.95%
CYP1A2 inhibition - 0.7583 75.83%
CYP2C8 inhibition - 0.8790 87.90%
CYP inhibitory promiscuity - 0.7478 74.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6367 63.67%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.7688 76.88%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7272 72.72%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6681 66.81%
skin sensitisation - 0.8403 84.03%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7387 73.87%
Acute Oral Toxicity (c) III 0.4876 48.76%
Estrogen receptor binding + 0.7611 76.11%
Androgen receptor binding + 0.7796 77.96%
Thyroid receptor binding + 0.6146 61.46%
Glucocorticoid receptor binding + 0.6027 60.27%
Aromatase binding + 0.6404 64.04%
PPAR gamma + 0.7322 73.22%
Honey bee toxicity - 0.9240 92.40%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8421 84.21%

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 98.30% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.28% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.55% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 91.03% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.95% 91.11%
CHEMBL4208 P20618 Proteasome component C5 88.90% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.67% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.23% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.75% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 80.10% 98.59%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Eleutherococcus trifoliatus

Cross-Links

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PubChem 15608578
LOTUS LTS0161177
wikiData Q105300057