5,16-Dihydroxy-6-(4-methoxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
| Internal ID | 90136c68-fe91-417a-9ac2-c5ff0b08433f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5,16-dihydroxy-6-(4-methoxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-25(2,35-8)14-9-15-29(7)31(34)19-18-28(6)21-10-11-22-26(3,4)23(32)13-16-27(22,5)20(21)12-17-30(28,31)24(33)36-29/h10,12,22-23,32,34H,9,11,13-19H2,1-8H3 |
| InChI Key | JZKXUTCXBDGDPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5,16-Dihydroxy-6-(4-methoxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/abdca4e0-85b9-11ee-bb4c-1dc94f737b7d.jpg "2D Structure of 5,16-Dihydroxy-6-(4-methoxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.5216 | 52.16% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7667 | 76.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.8514 | 85.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8451 | 84.51% |
| P-glycoprotein inhibitior | - | 0.4336 | 43.36% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7267 | 72.67% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8406 | 84.06% |
| CYP3A4 inhibition | + | 0.5350 | 53.50% |
| CYP2C9 inhibition | - | 0.6361 | 63.61% |
| CYP2C19 inhibition | - | 0.7058 | 70.58% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.6938 | 69.38% |
| CYP2C8 inhibition | + | 0.6323 | 63.23% |
| CYP inhibitory promiscuity | - | 0.7869 | 78.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5118 | 51.18% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | + | 0.5599 | 55.99% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3615 | 36.15% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | - | 0.8455 | 84.55% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5131 | 51.31% |
| Acute Oral Toxicity (c) | I | 0.5575 | 55.75% |
| Estrogen receptor binding | + | 0.7841 | 78.41% |
| Androgen receptor binding | + | 0.7451 | 74.51% |
| Thyroid receptor binding | + | 0.7386 | 73.86% |
| Glucocorticoid receptor binding | + | 0.7158 | 71.58% |
| Aromatase binding | + | 0.7412 | 74.12% |
| PPAR gamma | + | 0.6404 | 64.04% |
| Honey bee toxicity | - | 0.8122 | 81.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.97% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.45% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.00% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.18% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.19% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.45% | 97.14% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.04% | 95.52% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.43% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.42% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.21% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.21% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.16% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.36% | 97.28% |
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 | 14019343 |
| LOTUS | LTS0011087 |
| wikiData | Q105137455 |