12,13,25,26-Tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28,29-trithia-3,16,18-triazaoctacyclo[12.12.3.01,16.03,14.04,12.06,10.017,25.019,24]nonacosa-6(10),19,21,23-tetraene-2,11,15-trione
| Internal ID | 93677d07-b107-43ee-9f39-d35f6620e8e7 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28,29-trithia-3,16,18-triazaoctacyclo[12.12.3.01,16.03,14.04,12.06,10.017,25.019,24]nonacosa-6(10),19,21,23-tetraene-2,11,15-trione |
| SMILES (Canonical) | CC1C(C2=C(O1)CC3C(C2=O)(C(C45N3C(=O)C6(C(C7(C(N6C4=O)NC8=CC=CC=C87)O)O)SSS5)O)O)(C)C |
| SMILES (Isomeric) | CC1C(C2=C(O1)CC3C(C2=O)(C(C45N3C(=O)C6(C(C7(C(N6C4=O)NC8=CC=CC=C87)O)O)SSS5)O)O)(C)C |
| InChI | InChI=1S/C25H25N3O8S3/c1-9-21(2,3)14-12(36-9)8-13-23(35,15(14)29)17(31)24-20(33)28-18-22(34,10-6-4-5-7-11(10)26-18)16(30)25(28,38-39-37-24)19(32)27(13)24/h4-7,9,13,16-18,26,30-31,34-35H,8H2,1-3H3 |
| InChI Key | FNAHDZRIHBAXIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H25N3O8S3 |
| Molecular Weight | 591.70 g/mol |
| Exact Mass | 591.08037828 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.25 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 12,13,25,26-Tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28,29-trithia-3,16,18-triazaoctacyclo[12.12.3.01,16.03,14.04,12.06,10.017,25.019,24]nonacosa-6(10),19,21,23-tetraene-2,11,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/4e290280-83d4-11ee-add2-fb4974e77607.jpg "2D Structure of 12,13,25,26-Tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28,29-trithia-3,16,18-triazaoctacyclo[12.12.3.01,16.03,14.04,12.06,10.017,25.019,24]nonacosa-6(10),19,21,23-tetraene-2,11,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8163 | 81.63% |
| Caco-2 | - | 0.8340 | 83.40% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5348 | 53.48% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9566 | 95.66% |
| BSEP inhibitior | + | 0.7628 | 76.28% |
| P-glycoprotein inhibitior | + | 0.6218 | 62.18% |
| P-glycoprotein substrate | + | 0.5704 | 57.04% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 0.7967 | 79.67% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.8173 | 81.73% |
| CYP2C9 inhibition | - | 0.6587 | 65.87% |
| CYP2C19 inhibition | - | 0.6422 | 64.22% |
| CYP2D6 inhibition | - | 0.8598 | 85.98% |
| CYP1A2 inhibition | - | 0.7222 | 72.22% |
| CYP2C8 inhibition | - | 0.6943 | 69.43% |
| CYP inhibitory promiscuity | - | 0.6477 | 64.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5598 | 55.98% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | - | 0.7545 | 75.45% |
| Skin corrosion | - | 0.9119 | 91.19% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6555 | 65.55% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8185 | 81.85% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5859 | 58.59% |
| Acute Oral Toxicity (c) | III | 0.5504 | 55.04% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.7593 | 75.93% |
| Thyroid receptor binding | + | 0.6342 | 63.42% |
| Glucocorticoid receptor binding | + | 0.6340 | 63.40% |
| Aromatase binding | + | 0.7105 | 71.05% |
| PPAR gamma | + | 0.7518 | 75.18% |
| Honey bee toxicity | - | 0.8519 | 85.19% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9549 | 95.49% |
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 | 97.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.10% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.00% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.16% | 93.40% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.89% | 92.97% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.29% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.50% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.13% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.67% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.62% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.38% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.32% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.84% | 82.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.79% | 96.39% |
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 | 162975162 |
| LOTUS | LTS0015231 |
| wikiData | Q104166553 |