Dasyscyphin B
| Internal ID | 11dd1e09-1850-4d0a-b136-bc8718d59211 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O3/c1-21(2)8-6-9-22(3)17(21)7-10-23(4)18(22)12-15-16(24)11-14(13-26-5)20(25)19(15)23/h11,17-18,24-25H,6-10,12-13H2,1-5H3/t17-,18+,22-,23-/m0/s1 |
| InChI Key | APGZBIKZXBYIEJ-WKZKVMAPSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C23H34O3 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL524808 |
| (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol |
| InChI=1/C23H34O3/c1-21(2)8-6-9-22(3)17(21)7-10-23(4)18(22)12-15-16(24)11-14(13-26-5)20(25)19(15)23/h11,17-18,24-25H,6-10,12-13H2,1-5H3/t17-,18+,22-,23-/m0/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8349 | 83.49% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8529 | 85.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8500 | 85.00% |
| OATP1B3 inhibitior | + | 0.8163 | 81.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8548 | 85.48% |
| P-glycoprotein inhibitior | - | 0.6955 | 69.55% |
| P-glycoprotein substrate | - | 0.7701 | 77.01% |
| CYP3A4 substrate | + | 0.6409 | 64.09% |
| CYP2C9 substrate | + | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.4074 | 40.74% |
| CYP3A4 inhibition | - | 0.7810 | 78.10% |
| CYP2C9 inhibition | + | 0.5615 | 56.15% |
| CYP2C19 inhibition | - | 0.5174 | 51.74% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | + | 0.7855 | 78.55% |
| CYP2C8 inhibition | + | 0.7627 | 76.27% |
| CYP inhibitory promiscuity | - | 0.6699 | 66.99% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7520 | 75.20% |
| Carcinogenicity (trinary) | Non-required | 0.6286 | 62.86% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.7031 | 70.31% |
| Skin irritation | - | 0.8118 | 81.18% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7978 | 79.78% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8198 | 81.98% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | + | 0.8685 | 86.85% |
| Androgen receptor binding | + | 0.6113 | 61.13% |
| Thyroid receptor binding | + | 0.7724 | 77.24% |
| Glucocorticoid receptor binding | + | 0.8540 | 85.40% |
| Aromatase binding | + | 0.7989 | 79.89% |
| PPAR gamma | + | 0.7507 | 75.07% |
| Honey bee toxicity | - | 0.8712 | 87.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 99.51% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.37% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.69% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.37% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.84% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.76% | 97.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.70% | 92.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.56% | 99.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.05% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.57% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.37% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.53% | 94.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.48% | 99.35% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.70% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.13% | 91.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.09% | 93.31% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.93% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.92% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.78% | 91.07% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.08% | 88.48% |
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 | 11515996 |
| LOTUS | LTS0115015 |
| wikiData | Q77514133 |