Dehydrocrambine A
| Internal ID | f1017acc-efd1-4da6-9fe2-8bfc330b2e51 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrimidines |
| IUPAC Name | 4-(diaminomethylideneamino)butyl 1-imino-3-undecyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H42N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h27H,2-18H2,1H3,(H4,25,26,28) |
| InChI Key | KRUORMCKORWKOO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H42N6O2 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.33692460 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| CHEMBL462454 |
| 4-(diaminomethylideneamino)butyl 1-imino-3-undecyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carboxylate |
| 4-guanidinobutyl 1-imino-3-undecyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carboxylate |
| Pyrrolo[1,2-c]pyrimidine-4-carboxylic acid, 1,5,6,7-tetrahydro-1-imino-3-undecyl-, 4-[(aminoiminomethyl)amino]butyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.7786 | 77.86% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4603 | 46.03% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | + | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6405 | 64.05% |
| P-glycoprotein inhibitior | - | 0.4505 | 45.05% |
| P-glycoprotein substrate | + | 0.6735 | 67.35% |
| CYP3A4 substrate | + | 0.6100 | 61.00% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.7690 | 76.90% |
| CYP2C9 inhibition | - | 0.7571 | 75.71% |
| CYP2C19 inhibition | - | 0.7275 | 72.75% |
| CYP2D6 inhibition | - | 0.7256 | 72.56% |
| CYP1A2 inhibition | - | 0.6019 | 60.19% |
| CYP2C8 inhibition | + | 0.5379 | 53.79% |
| CYP inhibitory promiscuity | - | 0.8137 | 81.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5856 | 58.56% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.7823 | 78.23% |
| Skin irritation | - | 0.7709 | 77.09% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6585 | 65.85% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5163 | 51.63% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4720 | 47.20% |
| Acute Oral Toxicity (c) | III | 0.5380 | 53.80% |
| Estrogen receptor binding | + | 0.6303 | 63.03% |
| Androgen receptor binding | + | 0.6165 | 61.65% |
| Thyroid receptor binding | + | 0.6325 | 63.25% |
| Glucocorticoid receptor binding | - | 0.4829 | 48.29% |
| Aromatase binding | + | 0.6533 | 65.33% |
| PPAR gamma | + | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.9492 | 94.92% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7022 | 70.22% |
| Fish aquatic toxicity | + | 0.9354 | 93.54% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.83% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.15% | 91.81% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.61% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.86% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.08% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.59% | 87.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.10% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.90% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.59% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.38% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.04% | 93.67% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.77% | 92.08% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.63% | 96.25% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.30% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.28% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.28% | 82.69% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.19% | 97.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.99% | 90.24% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.59% | 94.05% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.59% | 95.17% |
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 | 3011699 |
| LOTUS | LTS0134878 |
| wikiData | Q105145246 |