T988 B
| Internal ID | 8bd38373-2a3f-4767-9c51-446acdb5ef37 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26N4O4S2/c1-28-22(33)25(35-3)19(31)24(16-12-26-17-10-6-4-8-14(16)17)15-9-5-7-11-18(15)27-20(24)29(25)21(32)23(28,13-30)34-2/h4-12,19-20,26-27,30-31H,13H2,1-3H3/t19-,20+,23-,24+,25-/m0/s1 |
| InChI Key | ZOGJUGRLERZFOU-DNRDEDMTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H26N4O4S2 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.13954767 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (1R,4S,7S,8S,9S)-8-Hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulphanyl)-2,5,16-triazatetracyclo(7.7.0.0,.0,)hexadeca-10,12,14-triene-3,6-dione |
| (1R,4S,7S,8S,9S)-8-Hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulphanyl)-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-triene-3,6-dione |
| RefChem:187076 |
| CHEMBL520702 |
| CHEBI:205267 |
| (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8432 | 84.32% |
| Caco-2 | - | 0.7419 | 74.19% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4537 | 45.37% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9149 | 91.49% |
| BSEP inhibitior | + | 0.9167 | 91.67% |
| P-glycoprotein inhibitior | + | 0.6650 | 66.50% |
| P-glycoprotein substrate | + | 0.5689 | 56.89% |
| CYP3A4 substrate | + | 0.7064 | 70.64% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8085 | 80.85% |
| CYP3A4 inhibition | - | 0.8692 | 86.92% |
| CYP2C9 inhibition | - | 0.5338 | 53.38% |
| CYP2C19 inhibition | - | 0.6865 | 68.65% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.7205 | 72.05% |
| CYP2C8 inhibition | - | 0.6291 | 62.91% |
| CYP inhibitory promiscuity | - | 0.7608 | 76.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7851 | 78.51% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8229 | 82.29% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4709 | 47.09% |
| Acute Oral Toxicity (c) | III | 0.5770 | 57.70% |
| Estrogen receptor binding | + | 0.7036 | 70.36% |
| Androgen receptor binding | + | 0.7431 | 74.31% |
| Thyroid receptor binding | + | 0.6609 | 66.09% |
| Glucocorticoid receptor binding | + | 0.6113 | 61.13% |
| Aromatase binding | + | 0.6547 | 65.47% |
| PPAR gamma | + | 0.7461 | 74.61% |
| Honey bee toxicity | - | 0.7451 | 74.51% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6912 | 69.12% |
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 | 98.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.25% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.02% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.43% | 88.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.64% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.59% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.08% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.57% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.58% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.40% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.55% | 99.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.53% | 89.44% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.38% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11375668 |
| LOTUS | LTS0241929 |
| wikiData | Q77423241 |