Aplysiol C
| Internal ID | cd865011-fcfb-4894-af1c-965e52b4a3a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC(O1)(C)C2CCC3C(O2)(CCC(O3)C4(CCC(C(O4)(C)C)Br)C)C)O)C |
| SMILES (Isomeric) | CC(=CCC[C@](C)([C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@H]3[C@@](O2)(CC[C@@H](O3)[C@@]4(CC[C@H](C(O4)(C)C)Br)C)C)O)C |
| InChI | InChI=1S/C30H51BrO5/c1-20(2)10-9-16-27(5,32)22-14-18-29(7,34-22)25-12-11-23-28(6,35-25)19-15-24(33-23)30(8)17-13-21(31)26(3,4)36-30/h10,21-25,32H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,27-,28+,29+,30+/m1/s1 |
| InChI Key | GNYKSGURCLGHOD-KMJZPMASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H51BrO5 |
| Molecular Weight | 571.60 g/mol |
| Exact Mass | 570.29199 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 7.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.6541 | 65.41% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6495 | 64.95% |
| OATP2B1 inhibitior | - | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5655 | 56.55% |
| P-glycoprotein inhibitior | + | 0.6812 | 68.12% |
| P-glycoprotein substrate | - | 0.7731 | 77.31% |
| CYP3A4 substrate | + | 0.6696 | 66.96% |
| CYP2C9 substrate | - | 0.7765 | 77.65% |
| CYP2D6 substrate | - | 0.7332 | 73.32% |
| CYP3A4 inhibition | - | 0.7203 | 72.03% |
| CYP2C9 inhibition | - | 0.7052 | 70.52% |
| CYP2C19 inhibition | - | 0.7751 | 77.51% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.8378 | 83.78% |
| CYP2C8 inhibition | - | 0.7329 | 73.29% |
| CYP inhibitory promiscuity | - | 0.6253 | 62.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8710 | 87.10% |
| Carcinogenicity (trinary) | Non-required | 0.5566 | 55.66% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.6687 | 66.87% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4571 | 45.71% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5618 | 56.18% |
| skin sensitisation | - | 0.7687 | 76.87% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6712 | 67.12% |
| Acute Oral Toxicity (c) | III | 0.5036 | 50.36% |
| Estrogen receptor binding | + | 0.6951 | 69.51% |
| Androgen receptor binding | + | 0.5753 | 57.53% |
| Thyroid receptor binding | + | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | + | 0.7220 | 72.20% |
| Aromatase binding | + | 0.7526 | 75.26% |
| PPAR gamma | + | 0.6710 | 67.10% |
| Honey bee toxicity | - | 0.7741 | 77.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 |
|---|---|---|---|---|
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.70% | 95.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.64% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.74% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.71% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.30% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.70% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.92% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.84% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.85% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.11% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.74% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.70% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.11% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.85% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.51% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.27% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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