Botryolin B
| Internal ID | 0baea94d-44a4-4762-884f-98da379b1df9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,6S)-2-(3,4-dimethylpent-4-enyl)-6-[5-[(2R,5R,6S)-6-(3,4-dimethylpent-4-enyl)-2,5,6-trimethyloxan-2-yl]oxolan-2-yl]-2,3,6-trimethyloxane |
| SMILES (Canonical) | CC1CCC(OC1(C)CCC(C)C(=C)C)(C)C2CCC(O2)C3(CCC(C(O3)(C)CCC(C)C(=C)C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@](O[C@@]1(C)CCC(C)C(=C)C)(C)C2CCC(O2)[C@@]3(CC[C@H]([C@](O3)(C)CCC(C)C(=C)C)C)C |
| InChI | InChI=1S/C34H60O3/c1-23(2)25(5)15-19-31(9)27(7)17-21-33(11,36-31)29-13-14-30(35-29)34(12)22-18-28(8)32(10,37-34)20-16-26(6)24(3)4/h25-30H,1,3,13-22H2,2,4-12H3/t25?,26?,27-,28-,29?,30?,31+,32+,33-,34+/m1/s1 |
| InChI Key | MFRQZVAPWAKQJT-KJAYROKISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H60O3 |
| Molecular Weight | 516.80 g/mol |
| Exact Mass | 516.45424577 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 9.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| (2S,3R,6S)-2-(3,4-Dimethylpent-4-enyl)-6-[5-[(2R,5R,6S)-6-(3,4-dimethylpent-4-enyl)-2,5,6-trimethyloxan-2-yl]oxolan-2-yl]-2,3,6-trimethyloxane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.7268 | 72.68% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6449 | 64.49% |
| OATP2B1 inhibitior | - | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.8785 | 87.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5928 | 59.28% |
| P-glycoprotein inhibitior | + | 0.6469 | 64.69% |
| P-glycoprotein substrate | - | 0.7567 | 75.67% |
| CYP3A4 substrate | + | 0.5721 | 57.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7308 | 73.08% |
| CYP3A4 inhibition | - | 0.6108 | 61.08% |
| CYP2C9 inhibition | - | 0.7953 | 79.53% |
| CYP2C19 inhibition | - | 0.7244 | 72.44% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | - | 0.6981 | 69.81% |
| CYP2C8 inhibition | - | 0.8514 | 85.14% |
| CYP inhibitory promiscuity | + | 0.6446 | 64.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.5972 | 59.72% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.8540 | 85.40% |
| Skin irritation | - | 0.6911 | 69.11% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4277 | 42.77% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5106 | 51.06% |
| skin sensitisation | - | 0.6909 | 69.09% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5874 | 58.74% |
| Acute Oral Toxicity (c) | III | 0.6395 | 63.95% |
| Estrogen receptor binding | + | 0.6583 | 65.83% |
| Androgen receptor binding | + | 0.5598 | 55.98% |
| Thyroid receptor binding | + | 0.5824 | 58.24% |
| Glucocorticoid receptor binding | + | 0.6883 | 68.83% |
| Aromatase binding | + | 0.7094 | 70.94% |
| PPAR gamma | + | 0.6156 | 61.56% |
| Honey bee toxicity | - | 0.8900 | 89.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.42% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.74% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.74% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.40% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.39% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.97% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.35% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.25% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.09% | 82.69% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.00% | 98.05% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.00% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.96% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
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 | 21637457 |
| LOTUS | LTS0127928 |
| wikiData | Q105162959 |