Asperterpenoid A
| Internal ID | 5efebc08-4ad8-48d5-b5da-3650ed9f1216 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1 |
| InChI Key | IVOQOKYIPJPDKP-LQAIXYHKSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL4583298 |
| BDBM50523085 |
| hydroxymethyl-isopropyl-dimethyl-[?]carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.6879 | 68.79% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5954 | 59.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.8421 | 84.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5657 | 56.57% |
| BSEP inhibitior | - | 0.5727 | 57.27% |
| P-glycoprotein inhibitior | - | 0.6888 | 68.88% |
| P-glycoprotein substrate | - | 0.6447 | 64.47% |
| CYP3A4 substrate | + | 0.6288 | 62.88% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.9158 | 91.58% |
| CYP3A4 inhibition | - | 0.8941 | 89.41% |
| CYP2C9 inhibition | + | 0.5375 | 53.75% |
| CYP2C19 inhibition | - | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.7148 | 71.48% |
| CYP2C8 inhibition | - | 0.6576 | 65.76% |
| CYP inhibitory promiscuity | - | 0.6986 | 69.86% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6270 | 62.70% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.8795 | 87.95% |
| Skin irritation | - | 0.7279 | 72.79% |
| Skin corrosion | - | 0.9688 | 96.88% |
| Ames mutagenesis | - | 0.7754 | 77.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4682 | 46.82% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6824 | 68.24% |
| skin sensitisation | + | 0.4782 | 47.82% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5347 | 53.47% |
| Acute Oral Toxicity (c) | III | 0.5559 | 55.59% |
| Estrogen receptor binding | + | 0.8050 | 80.50% |
| Androgen receptor binding | + | 0.7944 | 79.44% |
| Thyroid receptor binding | + | 0.7037 | 70.37% |
| Glucocorticoid receptor binding | + | 0.8305 | 83.05% |
| Aromatase binding | + | 0.6262 | 62.62% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.8526 | 85.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.16% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.73% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.66% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.34% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.71% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.63% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.25% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.01% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.92% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.83% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.17% | 92.62% |
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 | 71578630 |
| LOTUS | LTS0006483 |
| wikiData | Q75066829 |