(9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9H-phenaleno[1,2-b]furan-5-yl]amino]-9H-phenaleno[1,2-b]furan-6-one
| Internal ID | 38151227-7805-4e60-8193-dde05dbe87b5 |
| Taxonomy | Benzenoids > Phenalenes > Phenalenones |
| IUPAC Name | (9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9H-phenaleno[1,2-b]furan-5-yl]amino]-9H-phenaleno[1,2-b]furan-6-one |
| SMILES (Canonical) | CC1C(C2=C(O1)C3=C4C(=C(C=C3C)O)C(=C(C(=O)C4=C2O)NC5=C(C6=C(C=C(C7=C6C(=C(C8=C7OC(C8(C)C)C)O)C5=O)C)O)O)O)(C)C |
| SMILES (Isomeric) | C[C@@H]1C(C2=C(O1)C3=C4C(=C(C=C3C)O)C(=C(C(=O)C4=C2O)NC5=C(C6=C(C=C(C7=C6C(=C(C8=C7O[C@@H](C8(C)C)C)O)C5=O)C)O)O)O)(C)C |
| InChI | InChI=1S/C38H35NO10/c1-11-9-15(40)19-21-17(11)35-25(37(5,6)13(3)48-35)29(42)23(21)33(46)27(31(19)44)39-28-32(45)20-16(41)10-12(2)18-22(20)24(34(28)47)30(43)26-36(18)49-14(4)38(26,7)8/h9-10,13-14,39-45H,1-8H3/t13-,14-/m1/s1 |
| InChI Key | OHNYEUDHLPUVAA-ZIAGYGMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H35NO10 |
| Molecular Weight | 665.70 g/mol |
| Exact Mass | 665.22609631 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 6.68 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9H-phenaleno[1,2-b]furan-5-yl]amino]-9H-phenaleno[1,2-b]furan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/8932fef0-813f-11ee-b831-6fe10d3cfc8b.jpg "2D Structure of (9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9H-phenaleno[1,2-b]furan-5-yl]amino]-9H-phenaleno[1,2-b]furan-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.8012 | 80.12% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6336 | 63.36% |
| OATP2B1 inhibitior | - | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein inhibitior | + | 0.6817 | 68.17% |
| P-glycoprotein substrate | - | 0.7606 | 76.06% |
| CYP3A4 substrate | + | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8116 | 81.16% |
| CYP3A4 inhibition | - | 0.9057 | 90.57% |
| CYP2C9 inhibition | + | 0.7273 | 72.73% |
| CYP2C19 inhibition | + | 0.5292 | 52.92% |
| CYP2D6 inhibition | - | 0.6850 | 68.50% |
| CYP1A2 inhibition | + | 0.6944 | 69.44% |
| CYP2C8 inhibition | - | 0.6201 | 62.01% |
| CYP inhibitory promiscuity | + | 0.8436 | 84.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.4465 | 44.65% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8212 | 82.12% |
| Skin irritation | - | 0.7926 | 79.26% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6743 | 67.43% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.7632 | 76.32% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5726 | 57.26% |
| Acute Oral Toxicity (c) | III | 0.6206 | 62.06% |
| Estrogen receptor binding | + | 0.8358 | 83.58% |
| Androgen receptor binding | + | 0.6831 | 68.31% |
| Thyroid receptor binding | + | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | + | 0.7101 | 71.01% |
| Aromatase binding | + | 0.7160 | 71.60% |
| PPAR gamma | + | 0.7796 | 77.96% |
| Honey bee toxicity | - | 0.8531 | 85.31% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 98.95% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.19% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.28% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.04% | 91.49% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 91.78% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.71% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.48% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.10% | 99.15% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.18% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.07% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.94% | 91.79% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.51% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.31% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136880926 |
| LOTUS | LTS0258792 |
| wikiData | Q105192169 |