1(15),8(19)-Trinervitadiene-3alpha,5alpha,18-triol
| Internal ID | 12c94999-a743-4f3d-9d23-6f84a5e563a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,6S,11S,12S,13R,15S)-12-(hydroxymethyl)-6,16-dimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O3/c1-12-5-4-6-13(2)16-10-18(23)20(11-21)17(22)9-15(8-7-12)14(3)19(16)20/h12,16-19,21-23H,2,4-11H2,1,3H3/t12-,16-,17-,18+,19+,20-/m0/s1 |
| InChI Key | CQBMUHFERZKRSJ-JHBMXPPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (1R,6S,11S,12S,13R,15S)-12-(hydroxymethyl)-6,16-dimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol |
| (1R,6S,11S,12S,13R,15S)-12-(hydroxymethyl)-6,16-dimethyl-2-methylidenetricyclo(7.5.2.012,15)hexadec-9(16)-ene-11,13-diol |
| RefChem:70693 |
| CHEBI:184991 |
| LMPR0104400001 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.5673 | 56.73% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5617 | 56.17% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8538 | 85.38% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6139 | 61.39% |
| BSEP inhibitior | - | 0.8047 | 80.47% |
| P-glycoprotein inhibitior | - | 0.7742 | 77.42% |
| P-glycoprotein substrate | - | 0.6798 | 67.98% |
| CYP3A4 substrate | + | 0.5872 | 58.72% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7375 | 73.75% |
| CYP3A4 inhibition | - | 0.9054 | 90.54% |
| CYP2C9 inhibition | - | 0.8479 | 84.79% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.8522 | 85.22% |
| CYP2C8 inhibition | - | 0.6684 | 66.84% |
| CYP inhibitory promiscuity | - | 0.8126 | 81.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6354 | 63.54% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.7885 | 78.85% |
| Skin irritation | - | 0.5978 | 59.78% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4515 | 45.15% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.8125 | 81.25% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7096 | 70.96% |
| Acute Oral Toxicity (c) | III | 0.6220 | 62.20% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6212 | 62.12% |
| Thyroid receptor binding | + | 0.6771 | 67.71% |
| Glucocorticoid receptor binding | + | 0.6447 | 64.47% |
| Aromatase binding | - | 0.5052 | 50.52% |
| PPAR gamma | - | 0.7680 | 76.80% |
| Honey bee toxicity | - | 0.8605 | 86.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9646 | 96.46% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.06% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.86% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.15% | 92.94% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.85% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.64% | 96.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.45% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.57% | 95.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.56% | 95.92% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.12% | 92.97% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.22% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.97% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.16% | 98.75% |
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 | 9883561 |
| LOTUS | LTS0168362 |
| wikiData | Q76414694 |