(2R,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid
| Internal ID | 8a853a72-1914-4f24-af8b-62eddb1a7b5a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (2R,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid |
| SMILES (Canonical) | CC(CCCC(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h19-23H,7-18H2,1-6H3,(H,32,33)/t19-,20-,21-,22+,23+,27-,28+,29-,30+/m1/s1 |
| InChI Key | IIUXRYBFJIQPEV-UMMBGTLMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/10d79290-84d8-11ee-9038-737cb1c3884a.jpg "2D Structure of (2R,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.5832 | 58.32% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8596 | 85.96% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4566 | 45.66% |
| P-glycoprotein inhibitior | - | 0.5657 | 56.57% |
| P-glycoprotein substrate | - | 0.7067 | 70.67% |
| CYP3A4 substrate | + | 0.6061 | 60.61% |
| CYP2C9 substrate | + | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.8503 | 85.03% |
| CYP2C9 inhibition | - | 0.7306 | 73.06% |
| CYP2C19 inhibition | - | 0.8833 | 88.33% |
| CYP2D6 inhibition | - | 0.9682 | 96.82% |
| CYP1A2 inhibition | - | 0.8960 | 89.60% |
| CYP2C8 inhibition | - | 0.7542 | 75.42% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7028 | 70.28% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9301 | 93.01% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.6598 | 65.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4259 | 42.59% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6540 | 65.40% |
| skin sensitisation | - | 0.6975 | 69.75% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8517 | 85.17% |
| Acute Oral Toxicity (c) | III | 0.4768 | 47.68% |
| Estrogen receptor binding | + | 0.7319 | 73.19% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.6428 | 64.28% |
| Glucocorticoid receptor binding | + | 0.7839 | 78.39% |
| Aromatase binding | + | 0.7816 | 78.16% |
| PPAR gamma | + | 0.6846 | 68.46% |
| Honey bee toxicity | - | 0.8986 | 89.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.72% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.31% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.74% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.32% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.74% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.44% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.99% | 94.75% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.65% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.31% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.80% | 90.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.54% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.13% | 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 | 163072737 |
| LOTUS | LTS0054015 |
| wikiData | Q105113773 |