Arisugacin B
| Internal ID | cdc5c970-3e8a-4838-b0a8-930de032337b |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2S,7R,10R)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O7/c1-23(2)11-10-21(28)25(4)26(23,30)13-12-24(3)27(25,31)15-18-20(34-24)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27-/m1/s1 |
| InChI Key | FNHNBWWIASUEQH-HVWQDESWSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C27H30O7 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL278342 |
| CHEBI:65436 |
| (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione |
| SCHEMBL24210600 |
| BDBM50089621 |
| Q27133881 |
| (1S,2S,7R,10R)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione |
| 4a,12a-Dihydroxy-9-(4-methoxy-phenyl)-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,5H-7,10-dioxa-benzo[a]anthracene-1,11-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9373 | 93.73% |
| Caco-2 | - | 0.6874 | 68.74% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6488 | 64.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.8299 | 82.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9855 | 98.55% |
| P-glycoprotein inhibitior | + | 0.7469 | 74.69% |
| P-glycoprotein substrate | - | 0.7173 | 71.73% |
| CYP3A4 substrate | + | 0.7000 | 70.00% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.5487 | 54.87% |
| CYP2C9 inhibition | - | 0.8576 | 85.76% |
| CYP2C19 inhibition | - | 0.8655 | 86.55% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.7188 | 71.88% |
| CYP2C8 inhibition | + | 0.5185 | 51.85% |
| CYP inhibitory promiscuity | - | 0.9363 | 93.63% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5934 | 59.34% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8665 | 86.65% |
| Skin irritation | - | 0.7420 | 74.20% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7343 | 73.43% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5925 | 59.25% |
| skin sensitisation | - | 0.8879 | 88.79% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7202 | 72.02% |
| Acute Oral Toxicity (c) | I | 0.3643 | 36.43% |
| Estrogen receptor binding | + | 0.8427 | 84.27% |
| Androgen receptor binding | + | 0.8053 | 80.53% |
| Thyroid receptor binding | + | 0.7189 | 71.89% |
| Glucocorticoid receptor binding | + | 0.7754 | 77.54% |
| Aromatase binding | + | 0.8148 | 81.48% |
| PPAR gamma | + | 0.6951 | 69.51% |
| Honey bee toxicity | - | 0.8557 | 85.57% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase |
25.8 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.15% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.71% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.40% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.77% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.44% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.22% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.58% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.38% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.82% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.62% | 95.53% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.58% | 93.31% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.37% | 87.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.28% | 100.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.71% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.58% | 81.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.31% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10050190 |
| LOTUS | LTS0181049 |
| wikiData | Q27133881 |