Pseudopterosin P
| Internal ID | 068bb911-fa74-4e03-a36b-1b64b17d3902 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
| IUPAC Name | [(2S,3S,4S,5S,6S)-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CC1CCC2C(CC(C3=C(C(=C(C1=C23)O)OC4C(C(C(C(O4)C)OC(=O)C)O)O)C)C=C(C)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@H](C[C@H](C3=C(C(=C(C1=C23)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)OC(=O)C)O)O)C)C=C(C)C)C |
| InChI | InChI=1S/C28H40O7/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)26(23(20)30)35-28-25(32)24(31)27(16(6)33-28)34-17(7)29/h10,13-14,16,18-19,24-25,27-28,30-32H,8-9,11H2,1-7H3/t13-,14-,16-,18+,19+,24-,25-,27+,28-/m0/s1 |
| InChI Key | ATSLYOOWNWXAIQ-LMOSSBFFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL520333 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9445 | 94.45% |
| Caco-2 | - | 0.6653 | 66.53% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7632 | 76.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7974 | 79.74% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6555 | 65.55% |
| P-glycoprotein inhibitior | - | 0.4513 | 45.13% |
| P-glycoprotein substrate | - | 0.6089 | 60.89% |
| CYP3A4 substrate | + | 0.6784 | 67.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.8233 | 82.33% |
| CYP2C9 inhibition | - | 0.5556 | 55.56% |
| CYP2C19 inhibition | + | 0.7372 | 73.72% |
| CYP2D6 inhibition | - | 0.7472 | 74.72% |
| CYP1A2 inhibition | + | 0.8920 | 89.20% |
| CYP2C8 inhibition | + | 0.5297 | 52.97% |
| CYP inhibitory promiscuity | - | 0.6473 | 64.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9300 | 93.00% |
| Skin irritation | - | 0.6843 | 68.43% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6438 | 64.38% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7388 | 73.88% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8116 | 81.16% |
| Acute Oral Toxicity (c) | III | 0.4323 | 43.23% |
| Estrogen receptor binding | + | 0.7360 | 73.60% |
| Androgen receptor binding | + | 0.6461 | 64.61% |
| Thyroid receptor binding | + | 0.5497 | 54.97% |
| Glucocorticoid receptor binding | + | 0.5979 | 59.79% |
| Aromatase binding | + | 0.5767 | 57.67% |
| PPAR gamma | + | 0.5750 | 57.50% |
| Honey bee toxicity | - | 0.6873 | 68.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.05% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.60% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.81% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.95% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.10% | 95.58% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.82% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.07% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.57% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.20% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.95% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11752151 |
| LOTUS | LTS0188475 |
| wikiData | Q104918650 |