(1S,12R,23R)-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
| Internal ID | 431bd8c7-d242-40a2-a5bf-961ec89cdbdc |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,12R,23R)-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione |
| SMILES (Canonical) | CC1C(=O)N2C(CC3(C2NC4=CC=CC=C43)C(C)(C)C=C)C5=NC6=CC=CC=C6C(=O)N15 |
| SMILES (Isomeric) | C[C@@H]1C(=O)N2[C@@H](C[C@@]3(C2NC4=CC=CC=C43)C(C)(C)C=C)C5=NC6=CC=CC=C6C(=O)N15 |
| InChI | InChI=1S/C26H26N4O2/c1-5-25(3,4)26-14-20-21-27-18-12-8-6-10-16(18)23(32)29(21)15(2)22(31)30(20)24(26)28-19-13-9-7-11-17(19)26/h5-13,15,20,24,28H,1,14H2,2-4H3/t15-,20+,24?,26-/m1/s1 |
| InChI Key | DNOJISVGBFLJOQ-KEASDZFMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H26N4O2 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.20557608 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,12R,23R)-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bdb12ca0-8531-11ee-9ce1-698fb9954ef4.jpg "2D Structure of (1S,12R,23R)-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.6926 | 69.26% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5655 | 56.55% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.8750 | 87.50% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6464 | 64.64% |
| BSEP inhibitior | + | 0.7317 | 73.17% |
| P-glycoprotein inhibitior | + | 0.7951 | 79.51% |
| P-glycoprotein substrate | - | 0.5298 | 52.98% |
| CYP3A4 substrate | + | 0.6791 | 67.91% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8924 | 89.24% |
| CYP3A4 inhibition | + | 0.5357 | 53.57% |
| CYP2C9 inhibition | - | 0.5102 | 51.02% |
| CYP2C19 inhibition | - | 0.6299 | 62.99% |
| CYP2D6 inhibition | - | 0.8986 | 89.86% |
| CYP1A2 inhibition | + | 0.6136 | 61.36% |
| CYP2C8 inhibition | + | 0.4482 | 44.82% |
| CYP inhibitory promiscuity | + | 0.6160 | 61.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.8096 | 80.96% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9150 | 91.50% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8686 | 86.86% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7386 | 73.86% |
| Acute Oral Toxicity (c) | II | 0.4777 | 47.77% |
| Estrogen receptor binding | + | 0.7334 | 73.34% |
| Androgen receptor binding | + | 0.7458 | 74.58% |
| Thyroid receptor binding | + | 0.7549 | 75.49% |
| Glucocorticoid receptor binding | + | 0.7287 | 72.87% |
| Aromatase binding | + | 0.5610 | 56.10% |
| PPAR gamma | + | 0.6655 | 66.55% |
| Honey bee toxicity | - | 0.8354 | 83.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9603 | 96.03% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.62% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.37% | 92.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.28% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.48% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.27% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.14% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.14% | 96.39% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.31% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.06% | 94.62% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.82% | 96.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.11% | 93.40% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.87% | 97.64% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.04% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.82% | 89.00% |
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 | 90659107 |
| LOTUS | LTS0102099 |
| wikiData | Q105104140 |