Lansai B
| Internal ID | 4c5c49c9-973e-4968-b464-89c95de9fdb1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,4S,12S,14S,17S,25S)-5,12,18,25-tetramethyl-9-(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6(11),7,9,19,21,23-hexaene-2,15-dione |
| SMILES (Canonical) | CC12CC3C(=O)N4C(CC5(C4N(C6=C5C=C(C=C6)C(C)(C)C=C)C)C)C(=O)N3C1N(C7=CC=CC=C27)C |
| SMILES (Isomeric) | C[C@@]12C[C@H]3C(=O)N4[C@@H](C[C@@]5([C@H]4N(C6=C5C=C(C=C6)C(C)(C)C=C)C)C)C(=O)N3[C@@H]1N(C7=CC=CC=C27)C |
| InChI | InChI=1S/C31H36N4O2/c1-8-29(2,3)18-13-14-22-20(15-18)31(5)17-24-26(37)34-23(25(36)35(24)28(31)33(22)7)16-30(4)19-11-9-10-12-21(19)32(6)27(30)34/h8-15,23-24,27-28H,1,16-17H2,2-7H3/t23-,24-,27-,28-,30-,31-/m0/s1 |
| InChI Key | NAHMAQLLWPOQSC-FLWKJLKASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36N4O2 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28382640 g/mol |
| Topological Polar Surface Area (TPSA) | 47.10 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.6048 | 60.48% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5781 | 57.81% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7649 | 76.49% |
| BSEP inhibitior | + | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | + | 0.8411 | 84.11% |
| P-glycoprotein substrate | - | 0.7247 | 72.47% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.6434 | 64.34% |
| CYP2C9 inhibition | - | 0.5932 | 59.32% |
| CYP2C19 inhibition | + | 0.5267 | 52.67% |
| CYP2D6 inhibition | - | 0.8169 | 81.69% |
| CYP1A2 inhibition | + | 0.5883 | 58.83% |
| CYP2C8 inhibition | - | 0.6345 | 63.45% |
| CYP inhibitory promiscuity | - | 0.6496 | 64.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5339 | 53.39% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9475 | 94.75% |
| Skin irritation | - | 0.7960 | 79.60% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7653 | 76.53% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6431 | 64.31% |
| skin sensitisation | - | 0.8536 | 85.36% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8180 | 81.80% |
| Nephrotoxicity | - | 0.5677 | 56.77% |
| Acute Oral Toxicity (c) | III | 0.5179 | 51.79% |
| Estrogen receptor binding | + | 0.7634 | 76.34% |
| Androgen receptor binding | + | 0.7727 | 77.27% |
| Thyroid receptor binding | + | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | + | 0.6657 | 66.57% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7137 | 71.37% |
| Honey bee toxicity | - | 0.8267 | 82.67% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8927 | 89.27% |
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 | 96.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.37% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.30% | 93.40% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 92.57% | 81.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.41% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 89.59% | 89.76% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.57% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.18% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.58% | 82.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.12% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.42% | 93.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.39% | 91.49% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.20% | 93.65% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.90% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.88% | 91.07% |
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 | 24936090 |
| LOTUS | LTS0081931 |
| wikiData | Q77279282 |