Naphtho(2,3-b)furan, 4,4a,5,6,8a,9-hexahydro-4,4,7-trimethyl-, (4aS,8aR)-
| Internal ID | e14d50e9-5709-484a-8179-759a8ed7758e |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (4aS,8aR)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12-/m0/s1 |
| InChI Key | OSSOIKJYWQAIQR-RYUDHWBXSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 70546-63-3 |
| Naphtho(2,3-b)furan, 4,4a,5,6,8a,9-hexahydro-4,4,7-trimethyl-, (4aS,8aR)- |
| CHEMBL478781 |
| SCHEMBL10408373 |
| DTXSID80990753 |
| 4,4,7-Trimethyl-4,4a,5,6,8a,9-hexahydronaphtho[2,3-b]furan |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.9395 | 93.95% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.3740 | 37.40% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6485 | 64.85% |
| P-glycoprotein inhibitior | - | 0.9616 | 96.16% |
| P-glycoprotein substrate | - | 0.8817 | 88.17% |
| CYP3A4 substrate | + | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.6873 | 68.73% |
| CYP3A4 inhibition | - | 0.7090 | 70.90% |
| CYP2C9 inhibition | - | 0.6081 | 60.81% |
| CYP2C19 inhibition | + | 0.8235 | 82.35% |
| CYP2D6 inhibition | - | 0.8412 | 84.12% |
| CYP1A2 inhibition | + | 0.5316 | 53.16% |
| CYP2C8 inhibition | + | 0.4540 | 45.40% |
| CYP inhibitory promiscuity | + | 0.7208 | 72.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4939 | 49.39% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.7915 | 79.15% |
| Skin irritation | - | 0.6788 | 67.88% |
| Skin corrosion | - | 0.9647 | 96.47% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7509 | 75.09% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6143 | 61.43% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6647 | 66.47% |
| Acute Oral Toxicity (c) | III | 0.7141 | 71.41% |
| Estrogen receptor binding | - | 0.7241 | 72.41% |
| Androgen receptor binding | - | 0.6159 | 61.59% |
| Thyroid receptor binding | - | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | - | 0.7146 | 71.46% |
| Aromatase binding | - | 0.6907 | 69.07% |
| PPAR gamma | - | 0.5459 | 54.59% |
| Honey bee toxicity | - | 0.8809 | 88.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 94.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.04% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.31% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.59% | 93.99% |
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 | 155517 |
| LOTUS | LTS0153164 |
| wikiData | Q82980347 |