Naphtho[1,2-c]furan-9(1H)-one, 3,5,5a,6,7,8,9a,9b-octahydro-1,7-dihydroxy-6,6-dimethyl-, [1S-(1alpha,5abeta,7beta,9aalpha,9bbeta)]-
| Internal ID | 82237fc5-7bfe-40c9-9d27-ee052e7e8ff7 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one |
| SMILES (Canonical) | CC1(C2CC=C3COC(C3C2C(=O)CC1O)O)C |
| SMILES (Isomeric) | CC1([C@@H]2CC=C3CO[C@@H]([C@@H]3[C@H]2C(=O)C[C@H]1O)O)C |
| InChI | InChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3/t8-,10-,11+,12-,13+/m1/s1 |
| InChI Key | QWJVXAZUVABFEO-ZMHPAJMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 124869-06-3 |
| Naphtho[1,2-c]furan-9(1H)-one, 3,5,5a,6,7,8,9a,9b-octahydro-1,7-dihydroxy-6,6-dimethyl-, [1S-(1alpha,5abeta,7beta,9aalpha,9bbeta)]- |
![2D Structure of Naphtho[1,2-c]furan-9(1H)-one, 3,5,5a,6,7,8,9a,9b-octahydro-1,7-dihydroxy-6,6-dimethyl-, [1S-(1alpha,5abeta,7beta,9aalpha,9bbeta)]-](https://plantaedb.com/storage/docs/compounds/2023/11/0572cfd0-85c3-11ee-b114-4dfc2d405117.jpg "2D Structure of Naphtho[1,2-c]furan-9(1H)-one, 3,5,5a,6,7,8,9a,9b-octahydro-1,7-dihydroxy-6,6-dimethyl-, [1S-(1alpha,5abeta,7beta,9aalpha,9bbeta)]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7381 | 73.81% |
| Blood Brain Barrier | - | 0.5072 | 50.72% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8596 | 85.96% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9354 | 93.54% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8937 | 89.37% |
| P-glycoprotein inhibitior | - | 0.9044 | 90.44% |
| P-glycoprotein substrate | - | 0.8085 | 80.85% |
| CYP3A4 substrate | + | 0.5738 | 57.38% |
| CYP2C9 substrate | - | 0.6358 | 63.58% |
| CYP2D6 substrate | - | 0.8238 | 82.38% |
| CYP3A4 inhibition | - | 0.9402 | 94.02% |
| CYP2C9 inhibition | - | 0.8845 | 88.45% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.8398 | 83.98% |
| CYP2C8 inhibition | - | 0.9031 | 90.31% |
| CYP inhibitory promiscuity | - | 0.8393 | 83.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5269 | 52.69% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9014 | 90.14% |
| Skin irritation | - | 0.6119 | 61.19% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5305 | 53.05% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6815 | 68.15% |
| skin sensitisation | - | 0.7817 | 78.17% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7490 | 74.90% |
| Acute Oral Toxicity (c) | I | 0.4330 | 43.30% |
| Estrogen receptor binding | + | 0.5982 | 59.82% |
| Androgen receptor binding | - | 0.4819 | 48.19% |
| Thyroid receptor binding | - | 0.5087 | 50.87% |
| Glucocorticoid receptor binding | - | 0.6248 | 62.48% |
| Aromatase binding | - | 0.8419 | 84.19% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8169 | 81.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 91.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.46% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.66% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.53% | 85.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.48% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.00% | 89.00% |
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 | 139585816 |
| LOTUS | LTS0118621 |
| wikiData | Q77492417 |