(11bS)-3,4,9,11b-tetramethyl-1H-naphtho[2,1-][1]benzouran-2,6,7,11-tetrone
| Internal ID | fd27f53c-14e8-48b6-800a-e3f09b8e9355 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives |
| IUPAC Name | (11bS)-3,4,9,11b-tetramethyl-1H-naphtho[2,1-f][1]benzofuran-2,6,7,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O5/c1-8-5-11-17(23)15-13(21)6-12-9(2)10(3)14(22)7-20(12,4)16(15)18(24)19(11)25-8/h5-6H,7H2,1-4H3/t20-/m0/s1 |
| InChI Key | BCQASUIJKLATHD-FQEVSTJZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H16O5 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 81.40 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:220069 |
| (10S)-12,16-epoxy-17(15-->16)-abeo-3,5,8,12,15-abietapentaen-2,7,11,14-tetraone |
| (10S)-12,16-epoxy-17(15->16)-abeo-3,5,8,12,15-abietapentaen-2,7,11,14-tetraone |
| (11bS)-3,4,9,11b-tetramethyl-1H-naphtho[2,1-][1]benzouran-2,6,7,11-tetrone |
![2D Structure of (11bS)-3,4,9,11b-tetramethyl-1H-naphtho[2,1-][1]benzouran-2,6,7,11-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/10s-1216-epoxy-1715-16-abeo-3581215-abietapentaen-271114-tetraone.jpg "2D Structure of (11bS)-3,4,9,11b-tetramethyl-1H-naphtho[2,1-][1]benzouran-2,6,7,11-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8135 | 81.35% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6259 | 62.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4913 | 49.13% |
| P-glycoprotein inhibitior | - | 0.7047 | 70.47% |
| P-glycoprotein substrate | - | 0.7531 | 75.31% |
| CYP3A4 substrate | + | 0.6002 | 60.02% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.6382 | 63.82% |
| CYP2C9 inhibition | - | 0.6472 | 64.72% |
| CYP2C19 inhibition | - | 0.7112 | 71.12% |
| CYP2D6 inhibition | - | 0.8816 | 88.16% |
| CYP1A2 inhibition | + | 0.6893 | 68.93% |
| CYP2C8 inhibition | - | 0.7982 | 79.82% |
| CYP inhibitory promiscuity | + | 0.5792 | 57.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4170 | 41.70% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.6677 | 66.77% |
| Skin irritation | - | 0.5954 | 59.54% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4690 | 46.90% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6148 | 61.48% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5797 | 57.97% |
| Acute Oral Toxicity (c) | III | 0.4834 | 48.34% |
| Estrogen receptor binding | + | 0.6263 | 62.63% |
| Androgen receptor binding | + | 0.6947 | 69.47% |
| Thyroid receptor binding | - | 0.5846 | 58.46% |
| Glucocorticoid receptor binding | + | 0.5698 | 56.98% |
| Aromatase binding | - | 0.5667 | 56.67% |
| PPAR gamma | + | 0.6776 | 67.76% |
| Honey bee toxicity | - | 0.7975 | 79.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.60% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.88% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.74% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.35% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.20% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.97% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.27% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.76% | 86.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.10% | 96.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.45% | 96.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.07% | 94.75% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 83.05% | 95.72% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.45% | 85.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.32% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.04% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.41% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591584 |
| LOTUS | LTS0107211 |
| wikiData | Q104923575 |