(1S,4aS,6aR,8S,10aS,10bR)-1,4,4a,6a,7,8,9,10,10a,10b-Decahydro-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-2H-naphtho[2,1-c]pyran-2-one
| Internal ID | b1b52519-f12b-4d9e-9cb1-f3e08c692428 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (1S,4aS,6aR,8S,10aS,10bR)-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O4/c1-10-3-6-13-11(7-10)4-5-12-8-20-14(18)16(19,9-17)15(12,13)2/h4-5,10-13,17,19H,3,6-9H2,1-2H3/t10-,11-,12+,13-,15-,16-/m0/s1 |
| InChI Key | JDKSFOWBWOHISV-VHPSDLRFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL1084417 |
| DTXSID401101968 |
| (1S,4aS,6aR,8S,10aS,10bR)-1,4,4a,6a,7,8,9,10,10a,10b-Decahydro-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-2H-naphtho[2,1-c]pyran-2-one |
| 1208336-34-8 |
![2D Structure of (1S,4aS,6aR,8S,10aS,10bR)-1,4,4a,6a,7,8,9,10,10a,10b-Decahydro-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-2H-naphtho[2,1-c]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/oblongolide-w1.jpg "2D Structure of (1S,4aS,6aR,8S,10aS,10bR)-1,4,4a,6a,7,8,9,10,10a,10b-Decahydro-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-2H-naphtho[2,1-c]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7657 | 76.57% |
| Caco-2 | + | 0.5538 | 55.38% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7327 | 73.27% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6567 | 65.67% |
| BSEP inhibitior | - | 0.7308 | 73.08% |
| P-glycoprotein inhibitior | - | 0.9632 | 96.32% |
| P-glycoprotein substrate | - | 0.8039 | 80.39% |
| CYP3A4 substrate | + | 0.6362 | 63.62% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.8037 | 80.37% |
| CYP2C9 inhibition | - | 0.9577 | 95.77% |
| CYP2C19 inhibition | - | 0.9032 | 90.32% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.8061 | 80.61% |
| CYP2C8 inhibition | - | 0.8143 | 81.43% |
| CYP inhibitory promiscuity | - | 0.9786 | 97.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6742 | 67.42% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9836 | 98.36% |
| Skin irritation | - | 0.5989 | 59.89% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.5724 | 57.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4734 | 47.34% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6539 | 65.39% |
| skin sensitisation | - | 0.9076 | 90.76% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4929 | 49.29% |
| Acute Oral Toxicity (c) | III | 0.5420 | 54.20% |
| Estrogen receptor binding | + | 0.6683 | 66.83% |
| Androgen receptor binding | + | 0.5941 | 59.41% |
| Thyroid receptor binding | + | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.6405 | 64.05% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6867 | 68.67% |
| Honey bee toxicity | - | 0.8733 | 87.33% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8899 | 88.99% |
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 | 95.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.24% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.57% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.00% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.46% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.96% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.54% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.21% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.03% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.61% | 86.00% |
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 | 44627604 |
| LOTUS | LTS0137435 |
| wikiData | Q105125560 |