Primarolide B
| Internal ID | 1800716e-f62e-49ff-abfc-a9631487bd69 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 7-hydroxy-3-(7-hydroxy-2,2-dimethylchromen-8-yl)-6-methoxy-5-methyl-2-phenyl-3H-isoindol-1-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1OC)O)C(=O)N(C2C3=C(C=CC4=C3OC(C=C4)(C)C)O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1OC)O)C(=O)N(C2C3=C(C=CC4=C3OC(C=C4)(C)C)O)C5=CC=CC=C5 |
| InChI | InChI=1S/C27H25NO5/c1-15-14-18-20(23(30)24(15)32-4)26(31)28(17-8-6-5-7-9-17)22(18)21-19(29)11-10-16-12-13-27(2,3)33-25(16)21/h5-14,22,29-30H,1-4H3 |
| InChI Key | MAPMWKAHOFUWRT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H25NO5 |
| Molecular Weight | 443.50 g/mol |
| Exact Mass | 443.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9127 | 91.27% |
| Caco-2 | + | 0.5675 | 56.75% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5869 | 58.69% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9176 | 91.76% |
| P-glycoprotein inhibitior | + | 0.8806 | 88.06% |
| P-glycoprotein substrate | - | 0.7199 | 71.99% |
| CYP3A4 substrate | + | 0.6682 | 66.82% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.6730 | 67.30% |
| CYP2C9 inhibition | - | 0.7617 | 76.17% |
| CYP2C19 inhibition | - | 0.5561 | 55.61% |
| CYP2D6 inhibition | - | 0.8351 | 83.51% |
| CYP1A2 inhibition | - | 0.7236 | 72.36% |
| CYP2C8 inhibition | + | 0.8392 | 83.92% |
| CYP inhibitory promiscuity | - | 0.5941 | 59.41% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Danger | 0.5053 | 50.53% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.6835 | 68.35% |
| Skin irritation | - | 0.8105 | 81.05% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4474 | 44.74% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8719 | 87.19% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4649 | 46.49% |
| Acute Oral Toxicity (c) | III | 0.6494 | 64.94% |
| Estrogen receptor binding | + | 0.8628 | 86.28% |
| Androgen receptor binding | + | 0.8480 | 84.80% |
| Thyroid receptor binding | + | 0.7822 | 78.22% |
| Glucocorticoid receptor binding | + | 0.8248 | 82.48% |
| Aromatase binding | + | 0.6006 | 60.06% |
| PPAR gamma | + | 0.6896 | 68.96% |
| Honey bee toxicity | - | 0.8621 | 86.21% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 | 99.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.89% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.45% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.68% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.93% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.55% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.09% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.79% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.14% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.24% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.14% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.91% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.85% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683019 |
| LOTUS | LTS0021056 |
| wikiData | Q105160460 |