Oidiolactone D
| Internal ID | f90a63f3-d55c-4f53-8b49-10750a5a7011 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2R,4S,5R,10S,14S,17R)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O6/c1-14-4-3-5-15(2)10(14)9(21-12(15)18)11-16(22-11)7(14)6-8(17)20-13(16)19/h6,9-11,13,19H,3-5H2,1-2H3/t9-,10+,11+,13+,14+,15-,16-/m0/s1 |
| InChI Key | GEOBAHFMJINOOY-OQMNTFJPSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL480668 |
| (1S,2R,4S,5R,10S,14S,17R)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | + | 0.5569 | 55.69% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7503 | 75.03% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9712 | 97.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | - | 0.8860 | 88.60% |
| P-glycoprotein inhibitior | - | 0.7618 | 76.18% |
| P-glycoprotein substrate | - | 0.7489 | 74.89% |
| CYP3A4 substrate | + | 0.5946 | 59.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.8077 | 80.77% |
| CYP2C9 inhibition | - | 0.8846 | 88.46% |
| CYP2C19 inhibition | - | 0.9291 | 92.91% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.5614 | 56.14% |
| CYP2C8 inhibition | - | 0.8568 | 85.68% |
| CYP inhibitory promiscuity | - | 0.9308 | 93.08% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4667 | 46.67% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9826 | 98.26% |
| Skin irritation | - | 0.5218 | 52.18% |
| Skin corrosion | - | 0.8363 | 83.63% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8589 | 85.89% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6887 | 68.87% |
| skin sensitisation | - | 0.7624 | 76.24% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6366 | 63.66% |
| Acute Oral Toxicity (c) | III | 0.3085 | 30.85% |
| Estrogen receptor binding | + | 0.8035 | 80.35% |
| Androgen receptor binding | + | 0.6283 | 62.83% |
| Thyroid receptor binding | + | 0.5642 | 56.42% |
| Glucocorticoid receptor binding | + | 0.6301 | 63.01% |
| Aromatase binding | - | 0.5714 | 57.14% |
| PPAR gamma | + | 0.7284 | 72.84% |
| Honey bee toxicity | - | 0.8684 | 86.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 92.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.72% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.13% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.45% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.32% | 97.25% |
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 | 10662409 |
| LOTUS | LTS0030519 |
| wikiData | Q105007257 |