Haterumaimide I
| Internal ID | 5e3a2ee9-2043-4412-ab23-92ba770c6e6a |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3R)-3-[(2S,3aS,5aS,8S,9aR,9bR)-8-chloro-3a,6,6,9a-tetramethyl-5-oxo-1,2,4,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]pyrrolidine-2,5-dione |
| SMILES (Canonical) | CC1(CC(CC2(C1C(=O)CC3(C2CC(O3)C4CC(=O)NC4=O)C)C)Cl)C |
| SMILES (Isomeric) | C[C@]12C[C@H](CC([C@@H]1C(=O)C[C@]3([C@@H]2C[C@H](O3)[C@H]4CC(=O)NC4=O)C)(C)C)Cl |
| InChI | InChI=1S/C20H28ClNO4/c1-18(2)7-10(21)8-19(3)14-6-13(11-5-15(24)22-17(11)25)26-20(14,4)9-12(23)16(18)19/h10-11,13-14,16H,5-9H2,1-4H3,(H,22,24,25)/t10-,11+,13-,14+,16-,19+,20-/m0/s1 |
| InChI Key | UJSKCGOTHYDOCV-LCIZUERQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28ClNO4 |
| Molecular Weight | 381.90 g/mol |
| Exact Mass | 381.1706861 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL464430 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5663 | 56.63% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4741 | 47.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4817 | 48.17% |
| P-glycoprotein inhibitior | - | 0.5434 | 54.34% |
| P-glycoprotein substrate | - | 0.6853 | 68.53% |
| CYP3A4 substrate | + | 0.6644 | 66.44% |
| CYP2C9 substrate | - | 0.6129 | 61.29% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.8582 | 85.82% |
| CYP2C9 inhibition | - | 0.7095 | 70.95% |
| CYP2C19 inhibition | - | 0.5649 | 56.49% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.8578 | 85.78% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5360 | 53.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4435 | 44.35% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9788 | 97.88% |
| Skin irritation | - | 0.7481 | 74.81% |
| Skin corrosion | - | 0.8837 | 88.37% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4628 | 46.28% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8563 | 85.63% |
| Acute Oral Toxicity (c) | III | 0.5329 | 53.29% |
| Estrogen receptor binding | + | 0.8103 | 81.03% |
| Androgen receptor binding | + | 0.6593 | 65.93% |
| Thyroid receptor binding | + | 0.7873 | 78.73% |
| Glucocorticoid receptor binding | + | 0.7710 | 77.10% |
| Aromatase binding | + | 0.5881 | 58.81% |
| PPAR gamma | + | 0.6476 | 64.76% |
| Honey bee toxicity | - | 0.6268 | 62.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 97.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.36% | 98.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.65% | 89.34% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.41% | 92.51% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.43% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.32% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.08% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.91% | 98.59% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.69% | 100.00% |
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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| PubChem | 11783867 |
| LOTUS | LTS0270699 |
| wikiData | Q105274169 |