18-Nor-3,5,17-trihydroxyspongia-3,13(16),14-trien-2-one
| Internal ID | e8a72b6b-5c86-4ac8-8ffc-0a99a1b1a4ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (3bS,9aR,9bS)-5a,7-dihydroxy-3b-(hydroxymethyl)-6,9a-dimethyl-4,5,9,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O5/c1-11-16(22)14(21)7-17(2)15-4-3-12-8-24-9-13(12)18(15,10-20)5-6-19(11,17)23/h8-9,15,20,22-23H,3-7,10H2,1-2H3/t15-,17-,18-,19?/m1/s1 |
| InChI Key | YJYCGDAWLMWZRS-WUDVTJOCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O5 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| BDBM50048707 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.5949 | 59.49% |
| Blood Brain Barrier | + | 0.6630 | 66.30% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7516 | 75.16% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | + | 0.9675 | 96.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5740 | 57.40% |
| BSEP inhibitior | + | 0.6704 | 67.04% |
| P-glycoprotein inhibitior | - | 0.8895 | 88.95% |
| P-glycoprotein substrate | - | 0.7530 | 75.30% |
| CYP3A4 substrate | + | 0.6360 | 63.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | - | 0.6540 | 65.40% |
| CYP2C9 inhibition | - | 0.8078 | 80.78% |
| CYP2C19 inhibition | - | 0.8236 | 82.36% |
| CYP2D6 inhibition | - | 0.8935 | 89.35% |
| CYP1A2 inhibition | - | 0.6593 | 65.93% |
| CYP2C8 inhibition | - | 0.7133 | 71.33% |
| CYP inhibitory promiscuity | - | 0.6747 | 67.47% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6236 | 62.36% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.7985 | 79.85% |
| Skin irritation | - | 0.5703 | 57.03% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5826 | 58.26% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5598 | 55.98% |
| skin sensitisation | - | 0.8840 | 88.40% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8087 | 80.87% |
| Acute Oral Toxicity (c) | III | 0.5429 | 54.29% |
| Estrogen receptor binding | + | 0.5829 | 58.29% |
| Androgen receptor binding | + | 0.6687 | 66.87% |
| Thyroid receptor binding | + | 0.5743 | 57.43% |
| Glucocorticoid receptor binding | + | 0.7641 | 76.41% |
| Aromatase binding | + | 0.6239 | 62.39% |
| PPAR gamma | + | 0.5204 | 52.04% |
| Honey bee toxicity | - | 0.8200 | 82.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 96.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.58% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.34% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.08% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.38% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.39% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.32% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.93% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.42% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.30% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.18% | 97.33% |
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 | 118708021 |
| LOTUS | LTS0259851 |
| wikiData | Q105349545 |