ent-17-Hydroxytrachyloban-18-oic acid
| Internal ID | f8e22daf-bdab-403c-b61f-581bcedc6722 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,4R,5R,9R,10R,12S,13R,14R)-13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CC5C(C3)C5(C4)CO)(C)C(=O)O |
| SMILES (Isomeric) | C[C@]12CCC[C@@]([C@@H]1CC[C@@]34[C@H]2C[C@H]5[C@@H](C3)[C@]5(C4)CO)(C)C(=O)O |
| InChI | InChI=1S/C20H30O3/c1-17-5-3-6-18(2,16(22)23)14(17)4-7-19-9-13-12(8-15(17)19)20(13,10-19)11-21/h12-15,21H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14+,15-,17-,18+,19+,20+/m0/s1 |
| InChI Key | JNSJEJASVIFCDB-VAHOTRIISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1R,4R,5R,9R,10R,12S,13R,14R)-13-(hydroxymethyl)-5,9-dimethylpentacyclo(11.2.1.01,10.04,9.012,14)hexadecane-5-carboxylic acid |
| (1R,4R,5R,9R,10R,12S,13R,14R)-13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid |
| RefChem:136998 |
| CHEMBL1165508 |
| BDBM50321033 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.6346 | 63.46% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5901 | 59.01% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6166 | 61.66% |
| BSEP inhibitior | + | 0.6504 | 65.04% |
| P-glycoprotein inhibitior | - | 0.8086 | 80.86% |
| P-glycoprotein substrate | - | 0.7768 | 77.68% |
| CYP3A4 substrate | + | 0.6258 | 62.58% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | - | 0.8780 | 87.80% |
| CYP2C9 inhibition | - | 0.5670 | 56.70% |
| CYP2C19 inhibition | - | 0.8104 | 81.04% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.6670 | 66.70% |
| CYP2C8 inhibition | - | 0.6866 | 68.66% |
| CYP inhibitory promiscuity | - | 0.8372 | 83.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6755 | 67.55% |
| Eye corrosion | - | 0.9656 | 96.56% |
| Eye irritation | - | 0.9187 | 91.87% |
| Skin irritation | - | 0.8630 | 86.30% |
| Skin corrosion | - | 0.9794 | 97.94% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6234 | 62.34% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7577 | 75.77% |
| skin sensitisation | - | 0.7245 | 72.45% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5580 | 55.80% |
| Acute Oral Toxicity (c) | III | 0.6382 | 63.82% |
| Estrogen receptor binding | + | 0.8471 | 84.71% |
| Androgen receptor binding | + | 0.6157 | 61.57% |
| Thyroid receptor binding | + | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | + | 0.8265 | 82.65% |
| Aromatase binding | + | 0.7852 | 78.52% |
| PPAR gamma | - | 0.4846 | 48.46% |
| Honey bee toxicity | - | 0.8837 | 88.37% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.43% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.73% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.59% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.60% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.44% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.99% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.94% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.72% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.69% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.34% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.42% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.31% | 96.85% |
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 | 46907040 |
| LOTUS | LTS0176680 |
| wikiData | Q105132086 |