Sargassopenilline F
| Internal ID | a201dca5-d73c-4e30-b202-221308ec11d5 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O8/c1-8-4-5-13(24-9(2)18)17(25-8)15(21)10-6-12(19)16(3,22)14(20)11(10)7-23-17/h8,12-13,15,19,21-22H,4-7H2,1-3H3/t8-,12+,13-,15?,16+,17-/m0/s1 |
| InChI Key | ULIAZBXBSMSWPV-PKFCVDLISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O8 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate |
| ((3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro(1,4,5,6-tetrahydroisochromene-3,2'-oxane)-3'-yl) acetate |
| ((3R,3'S,6R,6'S,7R)-6,7-dihydroxy-6',7-dimethyl-8-oxospiro(1,4,5,6-tetrahydroisochromene-3,2'-oxane)-3'-yl) acetate |
| (3R,3's,6R,6's,7R)-4,6,7-Trihydroxy-6',7-dimethyl-8-oxo-1,4,5,6,7,8-hexahydrospiro(2-benzopyran-3,2'-oxane)-3'-yl acetic acid |
| (3R,3's,6R,6's,7R)-4,6,7-Trihydroxy-6',7-dimethyl-8-oxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-3'-yl acetic acid |
| [(3R,3'S,6R,6'S,7R)-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate |
| RefChem:181421 |
| Sargabetaopenilline F |
| CHEBI:207089 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9185 | 91.85% |
| Caco-2 | - | 0.5362 | 53.62% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8826 | 88.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.8652 | 86.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6548 | 65.48% |
| BSEP inhibitior | - | 0.6307 | 63.07% |
| P-glycoprotein inhibitior | - | 0.8006 | 80.06% |
| P-glycoprotein substrate | - | 0.6708 | 67.08% |
| CYP3A4 substrate | + | 0.6426 | 64.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | - | 0.8453 | 84.53% |
| CYP2C9 inhibition | - | 0.9216 | 92.16% |
| CYP2C19 inhibition | - | 0.9441 | 94.41% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.8211 | 82.11% |
| CYP2C8 inhibition | - | 0.6709 | 67.09% |
| CYP inhibitory promiscuity | - | 0.9834 | 98.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5570 | 55.70% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9579 | 95.79% |
| Skin irritation | + | 0.5662 | 56.62% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6806 | 68.06% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5067 | 50.67% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6938 | 69.38% |
| Acute Oral Toxicity (c) | III | 0.4090 | 40.90% |
| Estrogen receptor binding | + | 0.8250 | 82.50% |
| Androgen receptor binding | + | 0.5469 | 54.69% |
| Thyroid receptor binding | + | 0.5733 | 57.33% |
| Glucocorticoid receptor binding | + | 0.7190 | 71.90% |
| Aromatase binding | - | 0.5330 | 53.30% |
| PPAR gamma | + | 0.6712 | 67.12% |
| Honey bee toxicity | - | 0.7592 | 75.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 96.75% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.28% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.33% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.61% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.60% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.12% | 94.80% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.16% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.22% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.90% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.05% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.24% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.16% | 97.05% |
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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| PubChem | 139588084 |
| LOTUS | LTS0023420 |
| wikiData | Q105275155 |