20-Acetoxy-19-hydroxyspongia-13(16),14-diene
| Internal ID | 1aa3a0be-c725-45f2-9146-d98d3d0dd3bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(3bR,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-3b,6-dimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-9a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-15(24)26-14-22-9-4-8-20(2,13-23)18(22)7-10-21(3)17-12-25-11-16(17)5-6-19(21)22/h11-12,18-19,23H,4-10,13-14H2,1-3H3/t18-,19-,20+,21-,22+/m0/s1 |
| InChI Key | SMXDQQCBDPYKBT-BIRZXAFVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 20-Acetoxy-19-hydroxyspongia-13(16),14-diene |
| BDBM50261331 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.8986 | 89.86% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7712 | 77.12% |
| OATP1B3 inhibitior | + | 0.8989 | 89.89% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7755 | 77.55% |
| P-glycoprotein inhibitior | - | 0.5987 | 59.87% |
| P-glycoprotein substrate | - | 0.7806 | 78.06% |
| CYP3A4 substrate | + | 0.6449 | 64.49% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8215 | 82.15% |
| CYP3A4 inhibition | - | 0.5231 | 52.31% |
| CYP2C9 inhibition | + | 0.6328 | 63.28% |
| CYP2C19 inhibition | + | 0.6223 | 62.23% |
| CYP2D6 inhibition | - | 0.8680 | 86.80% |
| CYP1A2 inhibition | - | 0.6476 | 64.76% |
| CYP2C8 inhibition | + | 0.5774 | 57.74% |
| CYP inhibitory promiscuity | - | 0.6169 | 61.69% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9053 | 90.53% |
| Skin irritation | - | 0.8639 | 86.39% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8433 | 84.33% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6574 | 65.74% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5972 | 59.72% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7917 | 79.17% |
| Acute Oral Toxicity (c) | III | 0.6234 | 62.34% |
| Estrogen receptor binding | + | 0.8246 | 82.46% |
| Androgen receptor binding | + | 0.6055 | 60.55% |
| Thyroid receptor binding | + | 0.7105 | 71.05% |
| Glucocorticoid receptor binding | + | 0.7494 | 74.94% |
| Aromatase binding | + | 0.7332 | 73.32% |
| PPAR gamma | + | 0.5868 | 58.68% |
| Honey bee toxicity | - | 0.8130 | 81.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6256 | 62.56% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.24% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.06% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.34% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.26% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.80% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.50% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.35% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24878743 |
| LOTUS | LTS0010177 |
| wikiData | Q105256223 |