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12,13,25,26-Tetrahydroxy-8,9,9-trimethyl-1,14-bis(methylsulfanyl)-7-oxa-3,16,18-triazaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,24]hexacosa-6(10),19,21,23-tetraene-2,11,15-trione

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 2146dbfc-1859-48ce-80ea-a9ca082de4f0
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 12,13,25,26-tetrahydroxy-8,9,9-trimethyl-1,14-bis(methylsulfanyl)-7-oxa-3,16,18-triazaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,24]hexacosa-6(10),19,21,23-tetraene-2,11,15-trione
SMILES (Canonical) CC1C(C2=C(O1)CC3C(C2=O)(C(C4(N3C(=O)C5(C(C6(C(N5C4=O)NC7=CC=CC=C76)O)O)SC)SC)O)O)(C)C
SMILES (Isomeric) CC1C(C2=C(O1)CC3C(C2=O)(C(C4(N3C(=O)C5(C(C6(C(N5C4=O)NC7=CC=CC=C76)O)O)SC)SC)O)O)(C)C
InChI InChI=1S/C27H31N3O8S2/c1-11-23(2,3)16-14(38-11)10-15-25(37,17(16)31)19(33)26(39-4)22(35)30-20-24(36,12-8-6-7-9-13(12)28-20)18(32)27(30,40-5)21(34)29(15)26/h6-9,11,15,18-20,28,32-33,36-37H,10H2,1-5H3
InChI Key UVKZABJPNZLAII-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31N3O8S2
Molecular Weight 589.70 g/mol
Exact Mass 589.15525730 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 11
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 12,13,25,26-Tetrahydroxy-8,9,9-trimethyl-1,14-bis(methylsulfanyl)-7-oxa-3,16,18-triazaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,24]hexacosa-6(10),19,21,23-tetraene-2,11,15-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7741 77.41%
Caco-2 - 0.8157 81.57%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4890 48.90%
OATP2B1 inhibitior - 0.7072 70.72%
OATP1B1 inhibitior + 0.8708 87.08%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8342 83.42%
P-glycoprotein inhibitior + 0.6530 65.30%
P-glycoprotein substrate + 0.5478 54.78%
CYP3A4 substrate + 0.6556 65.56%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.9537 95.37%
CYP2C9 inhibition - 0.6951 69.51%
CYP2C19 inhibition - 0.6906 69.06%
CYP2D6 inhibition - 0.8709 87.09%
CYP1A2 inhibition - 0.7231 72.31%
CYP2C8 inhibition - 0.7213 72.13%
CYP inhibitory promiscuity - 0.7050 70.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5203 52.03%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9335 93.35%
Skin irritation - 0.7612 76.12%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6758 67.58%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8279 82.79%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity + 0.6620 66.20%
Acute Oral Toxicity (c) III 0.5856 58.56%
Estrogen receptor binding + 0.7406 74.06%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding + 0.6712 67.12%
Glucocorticoid receptor binding + 0.6755 67.55%
Aromatase binding + 0.7195 71.95%
PPAR gamma + 0.7452 74.52%
Honey bee toxicity - 0.8184 81.84%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8439 84.39%

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 97.65% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.34% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.07% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.45% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.26% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.21% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.86% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.29% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.19% 88.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.73% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.13% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.81% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.27% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.64% 93.56%
CHEMBL5028 O14672 ADAM10 82.19% 97.50%
CHEMBL4208 P20618 Proteasome component C5 82.19% 90.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.58% 96.39%
CHEMBL3524 P56524 Histone deacetylase 4 80.49% 92.97%

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.
There are no matching plants.

Cross-Links

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PubChem 162993755
LOTUS LTS0250168
wikiData Q104198990