(9R)-4,6,7-trihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-4,6,7-trihydroxy-1,8,8,9-tetramethyl-3-oxo-9H-phenaleno[1,2-b]furan-5-yl]methyl]-9H-phenaleno[1,2-b]furan-3-one
| Internal ID | 66623401-789b-40d1-badc-a4dc0cc52373 |
| Taxonomy | Benzenoids > Phenalenes > Phenalenones |
| IUPAC Name | (9R)-4,6,7-trihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-4,6,7-trihydroxy-1,8,8,9-tetramethyl-3-oxo-9H-phenaleno[1,2-b]furan-5-yl]methyl]-9H-phenaleno[1,2-b]furan-3-one |
| SMILES (Canonical) | CC1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)CC5=C(C6=C7C(=C8C(=C6O)C(C(O8)C)(C)C)C(=CC(=O)C7=C5O)C)O)O)C)O)(C)C |
| SMILES (Isomeric) | C[C@@H]1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)CC5=C(C6=C7C(=C8C(=C6O)C([C@H](O8)C)(C)C)C(=CC(=O)C7=C5O)C)O)O)C)O)(C)C |
| InChI | InChI=1S/C39H36O10/c1-12-9-18(40)22-24-20(12)36-28(38(5,6)14(3)48-36)34(46)26(24)32(44)16(30(22)42)11-17-31(43)23-19(41)10-13(2)21-25(23)27(33(17)45)35(47)29-37(21)49-15(4)39(29,7)8/h9-10,14-15,42-47H,11H2,1-8H3/t14-,15-/m1/s1 |
| InChI Key | RMQIIOAAEWUYEI-HUUCEWRRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H36O10 |
| Molecular Weight | 664.70 g/mol |
| Exact Mass | 664.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.13 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9R)-4,6,7-trihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-4,6,7-trihydroxy-1,8,8,9-tetramethyl-3-oxo-9H-phenaleno[1,2-b]furan-5-yl]methyl]-9H-phenaleno[1,2-b]furan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/600a2f60-865b-11ee-97ca-23c8d53b74a6.jpg "2D Structure of (9R)-4,6,7-trihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-4,6,7-trihydroxy-1,8,8,9-tetramethyl-3-oxo-9H-phenaleno[1,2-b]furan-5-yl]methyl]-9H-phenaleno[1,2-b]furan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.8165 | 81.65% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7887 | 78.87% |
| OATP2B1 inhibitior | + | 0.5687 | 56.87% |
| OATP1B1 inhibitior | + | 0.6864 | 68.64% |
| OATP1B3 inhibitior | + | 0.9003 | 90.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7613 | 76.13% |
| P-glycoprotein inhibitior | + | 0.6797 | 67.97% |
| P-glycoprotein substrate | - | 0.7551 | 75.51% |
| CYP3A4 substrate | + | 0.6007 | 60.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.8066 | 80.66% |
| CYP2C9 inhibition | + | 0.9221 | 92.21% |
| CYP2C19 inhibition | + | 0.5932 | 59.32% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | + | 0.7724 | 77.24% |
| CYP2C8 inhibition | - | 0.6404 | 64.04% |
| CYP inhibitory promiscuity | + | 0.9043 | 90.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4281 | 42.81% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8004 | 80.04% |
| Skin irritation | - | 0.7218 | 72.18% |
| Skin corrosion | - | 0.9090 | 90.90% |
| Ames mutagenesis | + | 0.6346 | 63.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6939 | 69.39% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6472 | 64.72% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6143 | 61.43% |
| Acute Oral Toxicity (c) | III | 0.5308 | 53.08% |
| Estrogen receptor binding | + | 0.8596 | 85.96% |
| Androgen receptor binding | + | 0.6446 | 64.46% |
| Thyroid receptor binding | + | 0.5651 | 56.51% |
| Glucocorticoid receptor binding | + | 0.7424 | 74.24% |
| Aromatase binding | + | 0.7729 | 77.29% |
| PPAR gamma | + | 0.7601 | 76.01% |
| Honey bee toxicity | - | 0.8253 | 82.53% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 96.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.12% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.06% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.76% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.92% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.62% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.55% | 90.08% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.16% | 94.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.98% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.63% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.02% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.90% | 96.09% |
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 | 102405294 |
| LOTUS | LTS0095327 |
| wikiData | Q105241002 |