Dibohemamine D
| Internal ID | 006df56c-7fc7-46ec-9bfe-23c5d43f5cf0 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | N-[(5S,7R,8S)-2-[[(1S,2S,4R,5S)-1,5-dimethyl-7-(3-methylbut-2-enoylamino)-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-8-yl]methyl]-7-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide |
| SMILES (Canonical) | CC1CC(C2(N1C(=C(C2=O)CC3=C(N4C(C5C(C4(C3=O)C)O5)C)NC(=O)C=C(C)C)NC(=O)C=C(C)C)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@H]([C@@]2(N1C(=C(C2=O)CC3=C(N4[C@H]([C@@H]5[C@H]([C@]4(C3=O)C)O5)C)NC(=O)C=C(C)C)NC(=O)C=C(C)C)C)O |
| InChI | InChI=1S/C29H38N4O6/c1-13(2)9-20(35)30-26-17(23(37)28(7)19(34)11-15(5)32(26)28)12-18-24(38)29(8)25-22(39-25)16(6)33(29)27(18)31-21(36)10-14(3)4/h9-10,15-16,19,22,25,34H,11-12H2,1-8H3,(H,30,35)(H,31,36)/t15-,16-,19+,22+,25+,28-,29+/m0/s1 |
| InChI Key | HMSVGXQESVZWBM-RZAFYMPVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H38N4O6 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.27913494 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| N-((5S,7R,8S)-2-(((1S,2S,4R,5S)-1,5-dimethyl-7-(3-methylbut-2-enoylamino)-9-oxo-3-oxa-6-azatricyclo(4.3.0.02,4)non-7-en-8-yl)methyl)-7-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-3-methylbut-2-enamide |
| N-[(5S,7R,8S)-2-[[(1S,2S,4R,5S)-1,5-dimethyl-7-(3-methylbut-2-enoylamino)-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-8-yl]methyl]-7-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide |
| RefChem:132881 |
| CHEMBL4168208 |
| CHEBI:208463 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9671 | 96.71% |
| Caco-2 | - | 0.7709 | 77.09% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4327 | 43.27% |
| OATP2B1 inhibitior | - | 0.5690 | 56.90% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8956 | 89.56% |
| P-glycoprotein inhibitior | + | 0.6924 | 69.24% |
| P-glycoprotein substrate | + | 0.5139 | 51.39% |
| CYP3A4 substrate | + | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 0.6015 | 60.15% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.8785 | 87.85% |
| CYP2C9 inhibition | - | 0.7202 | 72.02% |
| CYP2C19 inhibition | - | 0.7412 | 74.12% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | - | 0.7759 | 77.59% |
| CYP2C8 inhibition | - | 0.7349 | 73.49% |
| CYP inhibitory promiscuity | - | 0.8138 | 81.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4943 | 49.43% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9235 | 92.35% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6874 | 68.74% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8274 | 82.74% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6908 | 69.08% |
| Acute Oral Toxicity (c) | III | 0.4799 | 47.99% |
| Estrogen receptor binding | + | 0.7889 | 78.89% |
| Androgen receptor binding | + | 0.7247 | 72.47% |
| Thyroid receptor binding | + | 0.6158 | 61.58% |
| Glucocorticoid receptor binding | + | 0.6844 | 68.44% |
| Aromatase binding | + | 0.6720 | 67.20% |
| PPAR gamma | + | 0.7155 | 71.55% |
| Honey bee toxicity | - | 0.8060 | 80.60% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6911 | 69.11% |
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 | 95.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.23% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.30% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.14% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.14% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.98% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.97% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.42% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.11% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.89% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589828 |
| LOTUS | LTS0035635 |
| wikiData | Q105030662 |