Calothrixamide A
| Internal ID | 702b3569-0982-4bd4-ba75-a78a426798fa |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | [(7S,8R,17R,18Z,20E)-22-[[(2S)-1-hydroxypropan-2-yl]amino]-7,17,21-trimethyl-22-oxodocosa-1,18,20-trien-8-yl] carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H52N2O4/c1-6-7-8-14-19-24(3)27(35-29(30)34)21-15-12-10-9-11-13-17-23(2)18-16-20-25(4)28(33)31-26(5)22-32/h6,16,18,20,23-24,26-27,32H,1,7-15,17,19,21-22H2,2-5H3,(H2,30,34)(H,31,33)/b18-16-,25-20+/t23-,24+,26+,27-/m1/s1 |
| InChI Key | MQZZDNJDULBWLQ-VBDFEYIOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H52N2O4 |
| Molecular Weight | 492.70 g/mol |
| Exact Mass | 492.39270814 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 21 |
| CHEBI:210436 |
| DTXSID601046588 |
| [(7S,8R,17R,18Z,20E)-22-[[(2S)-1-hydroxypropan-2-yl]amino]-7,17,21-trimethyl-22-oxodocosa-1,18,20-trien-8-yl] carbamate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8509 | 85.09% |
| Caco-2 | - | 0.7705 | 77.05% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7775 | 77.75% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6266 | 62.66% |
| P-glycoprotein inhibitior | + | 0.6789 | 67.89% |
| P-glycoprotein substrate | + | 0.5889 | 58.89% |
| CYP3A4 substrate | + | 0.6553 | 65.53% |
| CYP2C9 substrate | - | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | + | 0.6949 | 69.49% |
| CYP2C9 inhibition | - | 0.7768 | 77.68% |
| CYP2C19 inhibition | - | 0.7417 | 74.17% |
| CYP2D6 inhibition | - | 0.8224 | 82.24% |
| CYP1A2 inhibition | - | 0.7652 | 76.52% |
| CYP2C8 inhibition | - | 0.7194 | 71.94% |
| CYP inhibitory promiscuity | - | 0.8534 | 85.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6261 | 62.61% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | - | 0.7904 | 79.04% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7501 | 75.01% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | - | 0.8081 | 80.81% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6314 | 63.14% |
| Acute Oral Toxicity (c) | III | 0.6702 | 67.02% |
| Estrogen receptor binding | + | 0.6209 | 62.09% |
| Androgen receptor binding | - | 0.6067 | 60.67% |
| Thyroid receptor binding | - | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | + | 0.6472 | 64.72% |
| Aromatase binding | + | 0.5497 | 54.97% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7710 | 77.10% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9397 | 93.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.83% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.04% | 89.34% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.40% | 95.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.60% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.02% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.37% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.13% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.57% | 97.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.24% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.85% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.78% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.66% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.10% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.80% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.61% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.59% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.53% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.22% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.10% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.83% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.80% | 94.73% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.75% | 98.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590144 |
| LOTUS | LTS0088994 |
| wikiData | Q104246336 |