Agripilol B
| Internal ID | 35bf41f5-874e-4a7f-8fd2-ef18994e59cb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,2R,4aS,8aS)-1,2-bis(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(C2CO)(CO)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CO)(CO)O)(C)C |
| InChI | InChI=1S/C15H28O3/c1-13(2)6-4-7-14(3)11(13)5-8-15(18,10-17)12(14)9-16/h11-12,16-18H,4-10H2,1-3H3/t11-,12+,14-,15-/m0/s1 |
| InChI Key | KBWCBPUTSOWUHW-NEBZKDRISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1S,2R,4aS,8aS)-1,2-bis(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| RefChem:110211 |
| CHEBI:215110 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9541 | 95.41% |
| Caco-2 | + | 0.6549 | 65.49% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6149 | 61.49% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9004 | 90.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7358 | 73.58% |
| BSEP inhibitior | - | 0.7629 | 76.29% |
| P-glycoprotein inhibitior | - | 0.9330 | 93.30% |
| P-glycoprotein substrate | - | 0.9370 | 93.70% |
| CYP3A4 substrate | + | 0.5602 | 56.02% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7719 | 77.19% |
| CYP3A4 inhibition | - | 0.9251 | 92.51% |
| CYP2C9 inhibition | - | 0.7838 | 78.38% |
| CYP2C19 inhibition | - | 0.8066 | 80.66% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.8067 | 80.67% |
| CYP2C8 inhibition | - | 0.7919 | 79.19% |
| CYP inhibitory promiscuity | - | 0.9669 | 96.69% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7010 | 70.10% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | + | 0.6031 | 60.31% |
| Skin irritation | - | 0.6964 | 69.64% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6209 | 62.09% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.7982 | 79.82% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5566 | 55.66% |
| Acute Oral Toxicity (c) | III | 0.6821 | 68.21% |
| Estrogen receptor binding | + | 0.5606 | 56.06% |
| Androgen receptor binding | - | 0.6181 | 61.81% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5831 | 58.31% |
| Aromatase binding | - | 0.5523 | 55.23% |
| PPAR gamma | - | 0.7583 | 75.83% |
| Honey bee toxicity | - | 0.9398 | 93.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8431 | 84.31% |
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 | 98.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.52% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.91% | 96.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.97% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.24% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.28% | 82.69% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.92% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.85% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.78% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.48% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.47% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.84% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.49% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.49% | 97.93% |
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 | 14108313 |
| LOTUS | LTS0137181 |
| wikiData | Q77562382 |