Aeruginosol C
| Internal ID | 1ca90ed6-ac7a-450b-a088-9e7940f33e8f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3R,5R,8S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol |
| SMILES (Canonical) | CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC=C3C2CCC4C3(CC(C(C4(C)C)O)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)C)C |
| InChI | InChI=1S/C30H52O4/c1-18(9-12-24(32)27(4,5)34)19-13-15-30(8)21-10-11-23-26(2,3)25(33)22(31)17-28(23,6)20(21)14-16-29(19,30)7/h14,18-19,21-25,31-34H,9-13,15-17H2,1-8H3/t18-,19-,21-,22-,23+,24-,25+,28-,29-,30+/m1/s1 |
| InChI Key | QUSSKDJUXIMELW-URUDQZBFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H52O4 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.5714 | 57.14% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7266 | 72.66% |
| OATP2B1 inhibitior | - | 0.7221 | 72.21% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.9570 | 95.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6811 | 68.11% |
| P-glycoprotein inhibitior | - | 0.6202 | 62.02% |
| P-glycoprotein substrate | - | 0.5074 | 50.74% |
| CYP3A4 substrate | + | 0.6494 | 64.94% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.8409 | 84.09% |
| CYP2C9 inhibition | - | 0.8835 | 88.35% |
| CYP2C19 inhibition | - | 0.8249 | 82.49% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.9241 | 92.41% |
| CYP2C8 inhibition | + | 0.4437 | 44.37% |
| CYP inhibitory promiscuity | - | 0.8328 | 83.28% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6978 | 69.78% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | + | 0.5962 | 59.62% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.7878 | 78.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3657 | 36.57% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5713 | 57.13% |
| skin sensitisation | - | 0.6898 | 68.98% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8278 | 82.78% |
| Acute Oral Toxicity (c) | III | 0.4932 | 49.32% |
| Estrogen receptor binding | + | 0.7285 | 72.85% |
| Androgen receptor binding | + | 0.7573 | 75.73% |
| Thyroid receptor binding | + | 0.6605 | 66.05% |
| Glucocorticoid receptor binding | + | 0.7706 | 77.06% |
| Aromatase binding | + | 0.6660 | 66.60% |
| PPAR gamma | + | 0.5528 | 55.28% |
| Honey bee toxicity | - | 0.7700 | 77.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.30% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.89% | 96.61% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 92.17% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.20% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.50% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.47% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.85% | 99.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.37% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.84% | 85.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.77% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.19% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.86% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.19% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.70% | 98.05% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.39% | 95.00% |
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 | 23631087 |
| LOTUS | LTS0038634 |
| wikiData | Q77380022 |