16|A-Hydroxytrametenolic acid
| Internal ID | 76dcf5b0-bc56-4d3c-b38a-fcec4b4d28ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,19,22-25,31-32H,8,10-17H2,1-7H3,(H,33,34)/t19-,22-,23+,24+,25+,28-,29-,30+/m1/s1 |
| InChI Key | LPHOGVFYEBRXSC-WIUKAADNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 16alpha-Hydroxytrametenolic acid |
| 176390-68-4 |
| CHEMBL4080085 |
| HY-N2992 |
| AKOS032945981 |
| CS-0023648 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.5855 | 58.55% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8428 | 84.28% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.7875 | 78.75% |
| OATP1B3 inhibitior | - | 0.2360 | 23.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | - | 0.5413 | 54.13% |
| P-glycoprotein substrate | - | 0.8000 | 80.00% |
| CYP3A4 substrate | + | 0.6586 | 65.86% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8616 | 86.16% |
| CYP2C9 inhibition | - | 0.9368 | 93.68% |
| CYP2C19 inhibition | - | 0.9486 | 94.86% |
| CYP2D6 inhibition | - | 0.9592 | 95.92% |
| CYP1A2 inhibition | - | 0.9449 | 94.49% |
| CYP2C8 inhibition | - | 0.6435 | 64.35% |
| CYP inhibitory promiscuity | - | 0.8406 | 84.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6887 | 68.87% |
| Eye corrosion | - | 0.9960 | 99.60% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | + | 0.7261 | 72.61% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.7415 | 74.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6539 | 65.39% |
| skin sensitisation | - | 0.6313 | 63.13% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7684 | 76.84% |
| Acute Oral Toxicity (c) | III | 0.6975 | 69.75% |
| Estrogen receptor binding | + | 0.7592 | 75.92% |
| Androgen receptor binding | + | 0.7690 | 76.90% |
| Thyroid receptor binding | + | 0.6757 | 67.57% |
| Glucocorticoid receptor binding | + | 0.7640 | 76.40% |
| Aromatase binding | + | 0.7084 | 70.84% |
| PPAR gamma | + | 0.6438 | 64.38% |
| Honey bee toxicity | - | 0.8246 | 82.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.02% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.23% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.63% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.57% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.45% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.86% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.80% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.71% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.53% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.78% | 94.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.71% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.13% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.19% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9890992 |
| LOTUS | LTS0258712 |
| wikiData | Q105155181 |