Versicamide A
| Internal ID | 5d44acea-05d3-4915-85b8-275f2d914916 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (3S)-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-1(15),8,12,17(26),18(23),19,24-heptaene-4,10-dione |
| SMILES (Canonical) | CC1(C=CN2C(CC3=C1NC4=C3C=CC5=C4C=CC(O5)(C)C)C(=O)N6CCC=C6C2=O)C |
| SMILES (Isomeric) | CC1(C=CN2[C@@H](CC3=C1NC4=C3C=CC5=C4C=CC(O5)(C)C)C(=O)N6CCC=C6C2=O)C |
| InChI | InChI=1S/C26H27N3O3/c1-25(2)11-13-29-19(24(31)28-12-5-6-18(28)23(29)30)14-17-15-7-8-20-16(21(15)27-22(17)25)9-10-26(3,4)32-20/h6-11,13,19,27H,5,12,14H2,1-4H3/t19-/m0/s1 |
| InChI Key | QYOAOUSBEQVWNW-IBGZPJMESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H27N3O3 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.6041 | 60.41% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8175 | 81.75% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.8929 | 89.29% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9921 | 99.21% |
| P-glycoprotein inhibitior | + | 0.8961 | 89.61% |
| P-glycoprotein substrate | + | 0.6825 | 68.25% |
| CYP3A4 substrate | + | 0.6642 | 66.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | + | 0.5574 | 55.74% |
| CYP2C9 inhibition | - | 0.5230 | 52.30% |
| CYP2C19 inhibition | - | 0.5458 | 54.58% |
| CYP2D6 inhibition | - | 0.7842 | 78.42% |
| CYP1A2 inhibition | + | 0.5517 | 55.17% |
| CYP2C8 inhibition | + | 0.5151 | 51.51% |
| CYP inhibitory promiscuity | + | 0.7815 | 78.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9669 | 96.69% |
| Skin irritation | - | 0.7960 | 79.60% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7885 | 78.85% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6709 | 67.09% |
| Acute Oral Toxicity (c) | III | 0.5768 | 57.68% |
| Estrogen receptor binding | + | 0.7924 | 79.24% |
| Androgen receptor binding | + | 0.6858 | 68.58% |
| Thyroid receptor binding | + | 0.7357 | 73.57% |
| Glucocorticoid receptor binding | + | 0.7315 | 73.15% |
| Aromatase binding | + | 0.6078 | 60.78% |
| PPAR gamma | + | 0.7613 | 76.13% |
| Honey bee toxicity | - | 0.8041 | 80.41% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9267 | 92.67% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 99.25% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.02% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.62% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.81% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.98% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.38% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.88% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.20% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.86% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.46% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.73% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.01% | 80.96% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.94% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.73% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.19% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585826 |
| LOTUS | LTS0027119 |
| wikiData | Q77492649 |