Petrosaspongiolide N
| Internal ID | 813bbb81-c811-4819-b29c-250bd16c6f40 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,3R,4aR,4bS,6aR,7S,10aR,10bS,12aS)-1-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-4b,7,10a-trimethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-7-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O8/c1-16(30)34-15-27(3)10-6-11-29(5)22(27)9-12-28(4)20-14-21(19-13-24(32)37-25(19)33)36-26(35-17(2)31)18(20)7-8-23(28)29/h13,18,20-23,25-26,33H,6-12,14-15H2,1-5H3/t18-,20+,21+,22-,23-,25?,26+,27+,28-,29-/m0/s1 |
| InChI Key | ZSDRTHXMHGHLMW-VEIQJVNDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O8 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL499563 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | - | 0.7495 | 74.95% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8793 | 87.93% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8101 | 81.01% |
| OATP1B3 inhibitior | + | 0.8757 | 87.57% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9817 | 98.17% |
| P-glycoprotein inhibitior | + | 0.7262 | 72.62% |
| P-glycoprotein substrate | - | 0.6699 | 66.99% |
| CYP3A4 substrate | + | 0.7230 | 72.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.8051 | 80.51% |
| CYP2C9 inhibition | - | 0.8753 | 87.53% |
| CYP2C19 inhibition | - | 0.9392 | 93.92% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.8144 | 81.44% |
| CYP2C8 inhibition | + | 0.4605 | 46.05% |
| CYP inhibitory promiscuity | - | 0.7753 | 77.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5622 | 56.22% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | + | 0.5121 | 51.21% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.9120 | 91.20% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6848 | 68.48% |
| Acute Oral Toxicity (c) | I | 0.7909 | 79.09% |
| Estrogen receptor binding | + | 0.8323 | 83.23% |
| Androgen receptor binding | + | 0.7008 | 70.08% |
| Thyroid receptor binding | - | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | + | 0.7570 | 75.70% |
| Aromatase binding | + | 0.7319 | 73.19% |
| PPAR gamma | + | 0.7094 | 70.94% |
| Honey bee toxicity | - | 0.7306 | 73.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 97.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.91% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.14% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.32% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.96% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.38% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.45% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.25% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44575490 |
| LOTUS | LTS0075527 |
| wikiData | Q105382460 |