botryosphaerin H
| Internal ID | 0e4839f8-8130-48b4-ab80-1f8bc8930eaa |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione |
| SMILES (Canonical) | CC12CCCC3(C1C(C(C4(C2=CC(=O)OC4)O)O)OC3=O)C |
| SMILES (Isomeric) | C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@H]([C@]4(C2=CC(=O)OC4)O)O)OC3=O)C |
| InChI | InChI=1S/C16H20O6/c1-14-4-3-5-15(2)11(14)10(22-13(15)19)12(18)16(20)7-21-9(17)6-8(14)16/h6,10-12,18,20H,3-5,7H2,1-2H3/t10-,11+,12+,14+,15-,16-/m0/s1 |
| InChI Key | YSEQPMYIGMORKQ-DIEKJCKJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEBI:141329 |
| (3aS,5aS,6R,6aR,10bS,10cR)-6,6a-dihydroxy-3a,10b-dimethyl-1,2,3,3a,5a,6,6a,7,10b,10c-decahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione |
| (3aS,5aS,6R,6aR,10bS,10cR)-6,6a-dihydroxy-3a,10b-dimethyl-1,2,3,3a,5a,6,6a,7,10b,10c-decahydro-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.6161 | 61.61% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8753 | 87.53% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6803 | 68.03% |
| BSEP inhibitior | - | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | - | 0.8419 | 84.19% |
| P-glycoprotein substrate | - | 0.7511 | 75.11% |
| CYP3A4 substrate | + | 0.5600 | 56.00% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8568 | 85.68% |
| CYP2C9 inhibition | - | 0.8996 | 89.96% |
| CYP2C19 inhibition | - | 0.9432 | 94.32% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.8720 | 87.20% |
| CYP2C8 inhibition | - | 0.9127 | 91.27% |
| CYP inhibitory promiscuity | - | 0.9774 | 97.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4450 | 44.50% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9806 | 98.06% |
| Skin irritation | + | 0.6052 | 60.52% |
| Skin corrosion | - | 0.8963 | 89.63% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9269 | 92.69% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8824 | 88.24% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5417 | 54.17% |
| Acute Oral Toxicity (c) | I | 0.4631 | 46.31% |
| Estrogen receptor binding | + | 0.8271 | 82.71% |
| Androgen receptor binding | + | 0.6755 | 67.55% |
| Thyroid receptor binding | + | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | + | 0.6868 | 68.68% |
| Aromatase binding | - | 0.6181 | 61.81% |
| PPAR gamma | + | 0.6464 | 64.64% |
| Honey bee toxicity | - | 0.8895 | 88.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.47% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.06% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.13% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.00% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.88% | 96.09% |
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 | 122384364 |
| LOTUS | LTS0195808 |
| wikiData | Q77491596 |