15b-beta-methoxy-5-N-acetylardeemin
| Internal ID | e0b5f31e-d741-4e9b-b3de-2eb1f395a5f0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,12S,15R,23S)-16-acetyl-1-methoxy-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)N2C3C(CC2(C4=NC5=CC=CC=C5C(=O)N14)OC)(C6=CC=CC=C6N3C(=O)C)C(C)(C)C=C |
| SMILES (Isomeric) | C[C@H]1C(=O)N2[C@@H]3[C@](C[C@@]2(C4=NC5=CC=CC=C5C(=O)N14)OC)(C6=CC=CC=C6N3C(=O)C)C(C)(C)C=C |
| InChI | InChI=1S/C29H30N4O4/c1-7-27(4,5)28-16-29(37-6)25-30-21-14-10-8-12-19(21)24(36)31(25)17(2)23(35)33(29)26(28)32(18(3)34)22-15-11-9-13-20(22)28/h7-15,17,26H,1,16H2,2-6H3/t17-,26+,28-,29-/m0/s1 |
| InChI Key | JKIJFAKSQSUHJR-SAQMNMOHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H30N4O4 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.22670545 g/mol |
| Topological Polar Surface Area (TPSA) | 82.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.7198 | 71.98% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4994 | 49.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7899 | 78.99% |
| BSEP inhibitior | + | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | + | 0.9313 | 93.13% |
| P-glycoprotein substrate | + | 0.5167 | 51.67% |
| CYP3A4 substrate | + | 0.7029 | 70.29% |
| CYP2C9 substrate | - | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.5532 | 55.32% |
| CYP2C9 inhibition | - | 0.7418 | 74.18% |
| CYP2C19 inhibition | - | 0.6703 | 67.03% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.5169 | 51.69% |
| CYP2C8 inhibition | + | 0.6536 | 65.36% |
| CYP inhibitory promiscuity | - | 0.7357 | 73.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5190 | 51.90% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.8168 | 81.68% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7909 | 79.09% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6592 | 65.92% |
| skin sensitisation | - | 0.8921 | 89.21% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6277 | 62.77% |
| Acute Oral Toxicity (c) | III | 0.6021 | 60.21% |
| Estrogen receptor binding | + | 0.6477 | 64.77% |
| Androgen receptor binding | + | 0.7451 | 74.51% |
| Thyroid receptor binding | + | 0.7304 | 73.04% |
| Glucocorticoid receptor binding | + | 0.7468 | 74.68% |
| Aromatase binding | + | 0.5989 | 59.89% |
| PPAR gamma | + | 0.6119 | 61.19% |
| Honey bee toxicity | - | 0.7363 | 73.63% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9195 | 91.95% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.97% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.31% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.21% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.42% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.84% | 96.39% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.88% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.99% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.63% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.44% | 97.50% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.15% | 80.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.14% | 99.17% |
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 | 139584831 |
| LOTUS | LTS0172861 |
| wikiData | Q77376636 |