Aurilol
| Internal ID | e6865016-033d-4930-b605-08a8538111fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H53BrO7/c1-25(2,33)20(32)12-15-27(5,34)21-13-17-28(6,37-21)22-9-10-23(35-22)29(7)18-14-24-30(8,38-29)16-11-19(31)26(3,4)36-24/h19-24,32-34H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1 |
| InChI Key | IBSHOIPKLBGOQX-BTSUPPDFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H53BrO7 |
| Molecular Weight | 605.60 g/mol |
| Exact Mass | 604.29747 g/mol |
| Topological Polar Surface Area (TPSA) | 97.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL508884 |
| (3R,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | - | 0.7639 | 76.39% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6002 | 60.02% |
| OATP2B1 inhibitior | - | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8711 | 87.11% |
| P-glycoprotein inhibitior | + | 0.6232 | 62.32% |
| P-glycoprotein substrate | - | 0.6578 | 65.78% |
| CYP3A4 substrate | + | 0.6715 | 67.15% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7240 | 72.40% |
| CYP3A4 inhibition | - | 0.8607 | 86.07% |
| CYP2C9 inhibition | - | 0.7383 | 73.83% |
| CYP2C19 inhibition | - | 0.7710 | 77.10% |
| CYP2D6 inhibition | - | 0.9049 | 90.49% |
| CYP1A2 inhibition | - | 0.8066 | 80.66% |
| CYP2C8 inhibition | - | 0.7233 | 72.33% |
| CYP inhibitory promiscuity | - | 0.8632 | 86.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7932 | 79.32% |
| Carcinogenicity (trinary) | Non-required | 0.5671 | 56.71% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | - | 0.7160 | 71.60% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4161 | 41.61% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.7843 | 78.43% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4773 | 47.73% |
| Acute Oral Toxicity (c) | III | 0.5008 | 50.08% |
| Estrogen receptor binding | + | 0.6480 | 64.80% |
| Androgen receptor binding | + | 0.6051 | 60.51% |
| Thyroid receptor binding | + | 0.5172 | 51.72% |
| Glucocorticoid receptor binding | + | 0.6329 | 63.29% |
| Aromatase binding | + | 0.6928 | 69.28% |
| PPAR gamma | + | 0.5659 | 56.59% |
| Honey bee toxicity | - | 0.8205 | 82.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9576 | 95.76% |
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 | 98.01% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.53% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.30% | 95.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.73% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.32% | 95.58% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.81% | 98.05% |
| CHEMBL204 | P00734 | Thrombin | 88.36% | 96.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.89% | 97.93% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.19% | 94.78% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.18% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.27% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.74% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.87% | 98.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.14% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.39% | 93.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.34% | 90.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.01% | 98.33% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.00% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11365474 |
| LOTUS | LTS0023094 |
| wikiData | Q105110768 |