3-O-Acetyl-16alpha-hydroxytrametenolic acid
| Internal ID | 3418d429-110a-4c59-b07a-c9c93b77bf98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-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) | CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C |
| InChI | InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26+,27+,30-,31-,32+/m1/s1 |
| InChI Key | SRDNLMOBFKJOSD-KOCSMGCBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 7.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 3-O-Acetyl-16a-hydroxytrametenolic acid |
| (2R)-2-((3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-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 |
| RefChem:95108 |
| 3-O-Acetyl-16|A-hydroxytrametenolic acid |
| orb1684857 |
| SCHEMBL30200305 |
| CHEBI:198704 |
| HY-N2994 |
| AKOS032946037 |
| EBC-615746 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.7657 | 76.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8894 | 88.94% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | - | 0.4715 | 47.15% |
| OATP1B3 inhibitior | - | 0.4805 | 48.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.9280 | 92.80% |
| P-glycoprotein inhibitior | + | 0.6356 | 63.56% |
| P-glycoprotein substrate | - | 0.7599 | 75.99% |
| CYP3A4 substrate | + | 0.6867 | 68.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9161 | 91.61% |
| CYP2C8 inhibition | + | 0.5064 | 50.64% |
| CYP inhibitory promiscuity | - | 0.8232 | 82.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | + | 0.6795 | 67.95% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6778 | 67.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5458 | 54.58% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6788 | 67.88% |
| skin sensitisation | - | 0.7232 | 72.32% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6565 | 65.65% |
| Acute Oral Toxicity (c) | III | 0.6620 | 66.20% |
| Estrogen receptor binding | + | 0.7528 | 75.28% |
| Androgen receptor binding | + | 0.7618 | 76.18% |
| Thyroid receptor binding | + | 0.5795 | 57.95% |
| Glucocorticoid receptor binding | + | 0.7851 | 78.51% |
| Aromatase binding | + | 0.7533 | 75.33% |
| PPAR gamma | + | 0.6583 | 65.83% |
| Honey bee toxicity | - | 0.7551 | 75.51% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.77% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.21% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.78% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.66% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.17% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.15% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.73% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.30% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.92% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.43% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.25% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.24% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.60% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.04% | 97.50% |
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 | 15226712 |
| LOTUS | LTS0063362 |
| wikiData | Q75062830 |