pseudopterosin C
| Internal ID | e04ce2cd-aea6-47dc-b86e-ce60555539b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate |
| SMILES (Canonical) | CC1CCC2C(CC(C3=C(C(=C(C1=C23)OC4C(C(C(CO4)O)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[C@H]4[C@@H]([C@H]([C@@H](CO4)O)OC(=O)C)O)O)C)C=C(C)C)C |
| InChI | InChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)23(30)26(20)34-27-24(31)25(33-16(6)28)19(29)11-32-27/h9,13-14,17-19,24-25,27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17-,18+,19+,24+,25-,27-/m0/s1 |
| InChI Key | KFGFLTUAFJTHSD-HPZAAEPWSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| Pseudopterosin C [MI] |
| UNII-94F3Q0GULG |
| 94F3Q0GULG |
| 104881-78-9 |
| (3S,7R,9S,9aR)-2,3,7,8,9,9a-Hexahydro-5-hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-1H-phenalen-4-yl-beta-D-xylopyranoside 3-acetate |
| beta-D-Xylopyranoside, (3S,7R,9S,9aR)-2,3,7,8,9,9a-hexahydro-5-hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-1H-phenalen-4-yl, 3-acetate |
| [(2S,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate |
| SCHEMBL708772 |
| CHEMBL478977 |
| Q27271679 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9511 | 95.11% |
| Caco-2 | - | 0.6676 | 66.76% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7863 | 78.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8189 | 81.89% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7792 | 77.92% |
| BSEP inhibitior | + | 0.5582 | 55.82% |
| P-glycoprotein inhibitior | - | 0.4846 | 48.46% |
| P-glycoprotein substrate | + | 0.5057 | 50.57% |
| CYP3A4 substrate | + | 0.6860 | 68.60% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.5562 | 55.62% |
| CYP2C9 inhibition | - | 0.7256 | 72.56% |
| CYP2C19 inhibition | + | 0.6356 | 63.56% |
| CYP2D6 inhibition | - | 0.6836 | 68.36% |
| CYP1A2 inhibition | + | 0.8787 | 87.87% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7177 | 71.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7338 | 73.38% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | - | 0.7199 | 71.99% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7594 | 75.94% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.7920 | 79.20% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9510 | 95.10% |
| Acute Oral Toxicity (c) | III | 0.4692 | 46.92% |
| Estrogen receptor binding | + | 0.7287 | 72.87% |
| Androgen receptor binding | + | 0.6868 | 68.68% |
| Thyroid receptor binding | + | 0.5257 | 52.57% |
| Glucocorticoid receptor binding | + | 0.6377 | 63.77% |
| Aromatase binding | + | 0.5920 | 59.20% |
| PPAR gamma | + | 0.6343 | 63.43% |
| Honey bee toxicity | - | 0.6725 | 67.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 95.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.45% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.41% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.94% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.04% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.12% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.02% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.61% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.54% | 83.82% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.13% | 97.21% |
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 | 21637884 |
| LOTUS | LTS0024627 |
| wikiData | Q27271679 |