[(1R,3S,5S,8R,10S,11R,13R,14R,15R)-8-hydroxy-1,5,15-trimethyl-4,7,12-trioxapentacyclo[8.5.0.03,5.03,8.011,13]pentadecan-14-yl] acetate
| Internal ID | 0a2c4b89-540c-416f-b69f-becaf0071d75 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1R,3S,5S,8R,10S,11R,13R,14R,15R)-8-hydroxy-1,5,15-trimethyl-4,7,12-trioxapentacyclo[8.5.0.03,5.03,8.011,13]pentadecan-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O6/c1-8-11(21-9(2)18)13-12(22-13)10-5-17(19)16(6-14(8,10)3)15(4,23-16)7-20-17/h8,10-13,19H,5-7H2,1-4H3/t8-,10+,11+,12+,13-,14+,15-,16-,17+/m0/s1 |
| InChI Key | OINAUIRNJMJNQC-TXKOLVSNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 80.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5S,8R,10S,11R,13R,14R,15R)-8-hydroxy-1,5,15-trimethyl-4,7,12-trioxapentacyclo[8.5.0.03,5.03,8.011,13]pentadecan-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a559c750-84cb-11ee-8424-43a04904b34e.jpg "2D Structure of [(1R,3S,5S,8R,10S,11R,13R,14R,15R)-8-hydroxy-1,5,15-trimethyl-4,7,12-trioxapentacyclo[8.5.0.03,5.03,8.011,13]pentadecan-14-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | + | 0.6461 | 64.61% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6514 | 65.14% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.8566 | 85.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein inhibitior | - | 0.7883 | 78.83% |
| P-glycoprotein substrate | - | 0.8026 | 80.26% |
| CYP3A4 substrate | + | 0.6705 | 67.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.6576 | 65.76% |
| CYP2C9 inhibition | - | 0.8157 | 81.57% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8144 | 81.44% |
| CYP2C8 inhibition | - | 0.7628 | 76.28% |
| CYP inhibitory promiscuity | - | 0.9626 | 96.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6252 | 62.52% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9508 | 95.08% |
| Skin irritation | - | 0.6718 | 67.18% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6614 | 66.14% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5801 | 58.01% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5535 | 55.35% |
| Acute Oral Toxicity (c) | I | 0.4904 | 49.04% |
| Estrogen receptor binding | + | 0.8097 | 80.97% |
| Androgen receptor binding | + | 0.6480 | 64.80% |
| Thyroid receptor binding | + | 0.7758 | 77.58% |
| Glucocorticoid receptor binding | + | 0.6188 | 61.88% |
| Aromatase binding | + | 0.6379 | 63.79% |
| PPAR gamma | + | 0.5451 | 54.51% |
| Honey bee toxicity | - | 0.7539 | 75.39% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.9400 | 94.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.57% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.12% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.91% | 83.82% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.45% | 89.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.52% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.83% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.59% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.54% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.22% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.21% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.98% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.97% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.87% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.76% | 91.07% |
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 | 163028381 |
| LOTUS | LTS0006635 |
| wikiData | Q105192613 |