Pectenol B
| Internal ID | 28e844e7-353e-4b10-a28f-d43817d8a589 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38+/m1/s1 |
| InChI Key | ILEQLDBIUDBYJN-KVJITVKMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C40H54O3 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| LMPR01070070 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.8264 | 82.64% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7491 | 74.91% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.8357 | 83.57% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9962 | 99.62% |
| P-glycoprotein inhibitior | + | 0.7858 | 78.58% |
| P-glycoprotein substrate | + | 0.5159 | 51.59% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 0.5993 | 59.93% |
| CYP2D6 substrate | - | 0.7956 | 79.56% |
| CYP3A4 inhibition | - | 0.8145 | 81.45% |
| CYP2C9 inhibition | - | 0.7957 | 79.57% |
| CYP2C19 inhibition | - | 0.5969 | 59.69% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.9194 | 91.94% |
| CYP2C8 inhibition | + | 0.4942 | 49.42% |
| CYP inhibitory promiscuity | - | 0.7685 | 76.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5807 | 58.07% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9204 | 92.04% |
| Skin irritation | - | 0.7560 | 75.60% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8338 | 83.38% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7091 | 70.91% |
| skin sensitisation | + | 0.6707 | 67.07% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5482 | 54.82% |
| Acute Oral Toxicity (c) | III | 0.6565 | 65.65% |
| Estrogen receptor binding | + | 0.8347 | 83.47% |
| Androgen receptor binding | + | 0.7002 | 70.02% |
| Thyroid receptor binding | + | 0.7256 | 72.56% |
| Glucocorticoid receptor binding | + | 0.8537 | 85.37% |
| Aromatase binding | + | 0.5532 | 55.32% |
| PPAR gamma | + | 0.7527 | 75.27% |
| Honey bee toxicity | - | 0.6972 | 69.72% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.35% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.28% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.35% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.10% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.29% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.45% | 95.92% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.38% | 97.47% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.30% | 92.94% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.35% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.31% | 98.95% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 83.58% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.28% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.27% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.93% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.89% | 90.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.31% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16061216 |
| LOTUS | LTS0048639 |
| wikiData | Q104393951 |