Isocyclocalamin
| Internal ID | 075d8cc4-9f43-426d-999f-908939484a35 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl 2-[7-(furan-3-yl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3 |
| InChI Key | BPAWUWIFAKISJD-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H34O9 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:172718 |
| methyl 2-[7-(uran-3-yl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | - | 0.7374 | 73.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.5000 | 50.00% |
| OATP1B3 inhibitior | + | 0.8879 | 88.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9030 | 90.30% |
| P-glycoprotein inhibitior | + | 0.6977 | 69.77% |
| P-glycoprotein substrate | + | 0.6353 | 63.53% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8268 | 82.68% |
| CYP3A4 inhibition | + | 0.6859 | 68.59% |
| CYP2C9 inhibition | - | 0.7838 | 78.38% |
| CYP2C19 inhibition | - | 0.8328 | 83.28% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.8922 | 89.22% |
| CYP2C8 inhibition | + | 0.6695 | 66.95% |
| CYP inhibitory promiscuity | - | 0.9302 | 93.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5748 | 57.48% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.7395 | 73.95% |
| Skin irritation | - | 0.7380 | 73.80% |
| Skin corrosion | - | 0.8944 | 89.44% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4669 | 46.69% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5891 | 58.91% |
| skin sensitisation | - | 0.8554 | 85.54% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4749 | 47.49% |
| Acute Oral Toxicity (c) | I | 0.4080 | 40.80% |
| Estrogen receptor binding | + | 0.8553 | 85.53% |
| Androgen receptor binding | + | 0.7981 | 79.81% |
| Thyroid receptor binding | + | 0.6852 | 68.52% |
| Glucocorticoid receptor binding | + | 0.8691 | 86.91% |
| Aromatase binding | + | 0.8232 | 82.32% |
| PPAR gamma | + | 0.7459 | 74.59% |
| Honey bee toxicity | - | 0.8367 | 83.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9535 | 95.35% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.78% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.15% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.47% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.04% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.00% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.78% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.32% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.62% | 91.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.24% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.76% | 97.50% |
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 | 13857942 |
| LOTUS | LTS0256097 |
| wikiData | Q104941300 |