6bS, 7R, 8S)-7-methoxy-4, 8, 9-trihydroxy-1, 6b, 7, 8-tetrahydro-2H-benzo[j]fluoranthen-3-one
| Internal ID | f5d15575-07ac-4e30-847a-c4adb01df062 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (9S,10R,11S)-7,15-dihydroxy-9,10-dimethoxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O5/c1-26-21-18-10(4-3-5-13(18)23)16-11-6-8-14(24)20-15(25)9-7-12(17(11)20)19(16)22(21)27-2/h3-5,7,9,19,21-23,25H,6,8H2,1-2H3/t19-,21-,22+/m0/s1 |
| InChI Key | DROORLDPDTXWFN-ILWGZMRPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H20O5 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:224500 |
| (9S,10R,11S)-7,15-dihydroxy-9,10-dimethoxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-17-one |
![2D Structure of 6bS, 7R, 8S)-7-methoxy-4, 8, 9-trihydroxy-1, 6b, 7, 8-tetrahydro-2H-benzo[j]fluoranthen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/6bs-7r-8s-7-methoxy-4-8-9-trihydroxy-1-6b-7-8-tetrahydro-2h-benzojfluoranthen-3-one.jpg "2D Structure of 6bS, 7R, 8S)-7-methoxy-4, 8, 9-trihydroxy-1, 6b, 7, 8-tetrahydro-2H-benzo[j]fluoranthen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.6917 | 69.17% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8499 | 84.99% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.9692 | 96.92% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6663 | 66.63% |
| P-glycoprotein inhibitior | - | 0.4908 | 49.08% |
| P-glycoprotein substrate | - | 0.7245 | 72.45% |
| CYP3A4 substrate | + | 0.6136 | 61.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8016 | 80.16% |
| CYP3A4 inhibition | - | 0.6370 | 63.70% |
| CYP2C9 inhibition | + | 0.7013 | 70.13% |
| CYP2C19 inhibition | + | 0.7959 | 79.59% |
| CYP2D6 inhibition | - | 0.6406 | 64.06% |
| CYP1A2 inhibition | + | 0.9533 | 95.33% |
| CYP2C8 inhibition | - | 0.5643 | 56.43% |
| CYP inhibitory promiscuity | + | 0.7932 | 79.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9120 | 91.20% |
| Carcinogenicity (trinary) | Non-required | 0.5352 | 53.52% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.7239 | 72.39% |
| Skin irritation | - | 0.6864 | 68.64% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6393 | 63.93% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7739 | 77.39% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7921 | 79.21% |
| Acute Oral Toxicity (c) | III | 0.3646 | 36.46% |
| Estrogen receptor binding | + | 0.7507 | 75.07% |
| Androgen receptor binding | + | 0.7332 | 73.32% |
| Thyroid receptor binding | + | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | - | 0.6153 | 61.53% |
| PPAR gamma | + | 0.7352 | 73.52% |
| Honey bee toxicity | - | 0.8611 | 86.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 | 98.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.41% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.10% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.28% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.47% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.25% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.61% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 83.87% | 91.73% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.69% | 91.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.27% | 97.09% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.05% | 91.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.04% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.07% | 92.62% |
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 | 11057585 |
| LOTUS | LTS0022656 |
| wikiData | Q77509073 |