8-Hydroxy-9-[8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-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
| Internal ID | 99453f4d-1f7b-4322-b79e-3247ab269104 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 8-hydroxy-9-[8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-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) | CN1C(=O)C2(C(C3(C(N2C(=O)C1(CO)SC)NC4=CC=CC=C43)C56C(C7(C(=O)N(C(C(=O)N7C5NC8=CC=CC=C68)(CO)SC)C)SC)O)O)SC |
| SMILES (Isomeric) | CN1C(=O)C2(C(C3(C(N2C(=O)C1(CO)SC)NC4=CC=CC=C43)C56C(C7(C(=O)N(C(C(=O)N7C5NC8=CC=CC=C68)(CO)SC)C)SC)O)O)SC |
| InChI | InChI=1S/C34H40N6O8S4/c1-37-27(47)33(51-5)21(43)31(17-11-7-9-13-19(17)35-23(31)39(33)25(45)29(37,15-41)49-3)32-18-12-8-10-14-20(18)36-24(32)40-26(46)30(16-42,50-4)38(2)28(48)34(40,52-6)22(32)44/h7-14,21-24,35-36,41-44H,15-16H2,1-6H3 |
| InChI Key | VNGGJOJJOWAMMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H40N6O8S4 |
| Molecular Weight | 789.00 g/mol |
| Exact Mass | 788.17904695 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | -0.06 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 8-Hydroxy-9-[8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-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](https://plantaedb.com/storage/docs/compounds/2023/11/cbb9bc00-8542-11ee-9c33-f1b6c54cbab5.jpg "2D Structure of 8-Hydroxy-9-[8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-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")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8028 | 80.28% |
| Caco-2 | - | 0.8362 | 83.62% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4269 | 42.69% |
| OATP2B1 inhibitior | + | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9399 | 93.99% |
| BSEP inhibitior | + | 0.9692 | 96.92% |
| P-glycoprotein inhibitior | + | 0.7376 | 73.76% |
| P-glycoprotein substrate | - | 0.6221 | 62.21% |
| CYP3A4 substrate | + | 0.6038 | 60.38% |
| CYP2C9 substrate | - | 0.6083 | 60.83% |
| CYP2D6 substrate | - | 0.7949 | 79.49% |
| CYP3A4 inhibition | - | 0.8410 | 84.10% |
| CYP2C9 inhibition | - | 0.5565 | 55.65% |
| CYP2C19 inhibition | - | 0.6369 | 63.69% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.7521 | 75.21% |
| CYP2C8 inhibition | - | 0.8304 | 83.04% |
| CYP inhibitory promiscuity | - | 0.7469 | 74.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6279 | 62.79% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3678 | 36.78% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6931 | 69.31% |
| skin sensitisation | - | 0.8519 | 85.19% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5333 | 53.33% |
| Acute Oral Toxicity (c) | III | 0.5817 | 58.17% |
| Estrogen receptor binding | + | 0.7582 | 75.82% |
| Androgen receptor binding | + | 0.7770 | 77.70% |
| Thyroid receptor binding | + | 0.6469 | 64.69% |
| Glucocorticoid receptor binding | + | 0.6830 | 68.30% |
| Aromatase binding | + | 0.6535 | 65.35% |
| PPAR gamma | + | 0.7500 | 75.00% |
| Honey bee toxicity | - | 0.9003 | 90.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7387 | 73.87% |
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 | 98.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.36% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.84% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.63% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.95% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.66% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
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.
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| There are no matching plants. |
| PubChem | 72500983 |
| LOTUS | LTS0187408 |
| wikiData | Q104199617 |