(3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
| Internal ID | ebab3b3a-624c-4285-b016-f3f5c0f6802c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-10-12-9-11-5-6-13-19(2,3)8-7-14(21)20(13,4)16(11)15(17(10)22)18(12)23/h12-15,18,21,23H,1,5-9H2,2-4H3/t12-,13-,14+,15?,18+,20+/m1/s1 |
| InChI Key | HVAQWSIZEFUTQU-OTHJFJPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/a1721090-85f6-11ee-87df-3d4fd69bbc9a.jpg "2D Structure of (3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.6558 | 65.58% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7143 | 71.43% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.8598 | 85.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8474 | 84.74% |
| P-glycoprotein inhibitior | - | 0.7387 | 73.87% |
| P-glycoprotein substrate | - | 0.8603 | 86.03% |
| CYP3A4 substrate | + | 0.6440 | 64.40% |
| CYP2C9 substrate | - | 0.7651 | 76.51% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.8852 | 88.52% |
| CYP2C9 inhibition | - | 0.7490 | 74.90% |
| CYP2C19 inhibition | - | 0.7673 | 76.73% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.8216 | 82.16% |
| CYP2C8 inhibition | - | 0.6960 | 69.60% |
| CYP inhibitory promiscuity | - | 0.8552 | 85.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5093 | 50.93% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8527 | 85.27% |
| Skin irritation | + | 0.5889 | 58.89% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6700 | 67.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | - | 0.6425 | 64.25% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.7764 | 77.64% |
| Acute Oral Toxicity (c) | I | 0.6542 | 65.42% |
| Estrogen receptor binding | + | 0.5695 | 56.95% |
| Androgen receptor binding | + | 0.5509 | 55.09% |
| Thyroid receptor binding | + | 0.6393 | 63.93% |
| Glucocorticoid receptor binding | + | 0.7248 | 72.48% |
| Aromatase binding | + | 0.5691 | 56.91% |
| PPAR gamma | - | 0.4935 | 49.35% |
| Honey bee toxicity | - | 0.7512 | 75.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.65% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.58% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.05% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.51% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.16% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.84% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.24% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.19% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.00% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.61% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.08% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 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 | 102465607 |
| LOTUS | LTS0153860 |
| wikiData | Q105034164 |