Mniopetal F
| Internal ID | 5a4dcb83-ed32-4963-8b2f-eb772fab5543 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3S,3aS,6aS,10S,10aR)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde |
| SMILES (Canonical) | CC1(CCC(C23C1CC=C(C2C(OC3=O)O)C=O)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@@]23[C@H]1CC=C([C@@H]2[C@H](OC3=O)O)C=O)O)C |
| InChI | InChI=1S/C15H20O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9-12,17-18H,4-6H2,1-2H3/t9-,10-,11+,12-,15-/m0/s1 |
| InChI Key | DOHIWMLRTRMJIJ-HJHSNUOESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 158761-03-6 |
| 1H-Naphtho(1,8a-c)furan-4-carboxaldehyde, 3,3a,6,6a,7,8,9,10-octahydro-3,10-dihydroxy-7,7-dimethyl-1-oxo-, (3S,3aS,6aS,10S,10aR)- |
| 3,3a,6,6a,7,8,9,10-octahydro-3,10-dihydroxy-7,7-dimethyl-1-oxo-1H-naptho(1,8-c)furan-4-carboxaldehyde, (3S-(3alpha,3aalpha,6aalpha,10alpha,10aS)) |
| (3S,3aS,6aS,10S,10aR)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde |
| (3S,3aS,6aS,10S,10aR)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo(d)(2)benzofuran-4-carbaldehyde |
| 1H-Naphtho[1,8a-c]furan-4-carboxaldehyde, 3,3a,6,6a,7,8,9,10-octahydro-3,10-dihydroxy-7,7-dimethyl-1-oxo-, (3S,3aS,6aS,10S,10aR)- |
| RefChem:159277 |
| orb3024767 |
| DTXSID30935992 |
| CHEBI:227649 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5173 | 51.73% |
| Blood Brain Barrier | - | 0.5645 | 56.45% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8242 | 82.42% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.8884 | 88.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | - | 0.8832 | 88.32% |
| P-glycoprotein inhibitior | - | 0.9064 | 90.64% |
| P-glycoprotein substrate | - | 0.8708 | 87.08% |
| CYP3A4 substrate | + | 0.6152 | 61.52% |
| CYP2C9 substrate | - | 0.8082 | 80.82% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.8229 | 82.29% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.9061 | 90.61% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | - | 0.8679 | 86.79% |
| CYP2C8 inhibition | - | 0.7791 | 77.91% |
| CYP inhibitory promiscuity | - | 0.9231 | 92.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5368 | 53.68% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9493 | 94.93% |
| Skin irritation | - | 0.5593 | 55.93% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5495 | 54.95% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.7243 | 72.43% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6827 | 68.27% |
| Acute Oral Toxicity (c) | I | 0.4993 | 49.93% |
| Estrogen receptor binding | + | 0.6323 | 63.23% |
| Androgen receptor binding | - | 0.5472 | 54.72% |
| Thyroid receptor binding | - | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | - | 0.6057 | 60.57% |
| Aromatase binding | - | 0.6781 | 67.81% |
| PPAR gamma | - | 0.5115 | 51.15% |
| Honey bee toxicity | - | 0.8790 | 87.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.26% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.27% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.86% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.76% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.53% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.85% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.55% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.99% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.49% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
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 | 454857 |
| LOTUS | LTS0270288 |
| wikiData | Q77513768 |