(2R)-2-[(3R,5R,10S,13R,14R,17R)-3-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-methyl-5-methylideneheptanoic acid
| Internal ID | 6b36234d-d733-4b99-9485-cf8eb7ce3b1e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-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-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O |
| SMILES (Isomeric) | CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O |
| InChI | InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26-,29-,30-,31+/m1/s1 |
| InChI Key | UGMQOYZVOPASJF-LEWVZINUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O3 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-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-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6d18d8f0-7f36-11ee-b7c4-e7509cadac48.jpg "2D Structure of (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-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-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.6976 | 69.76% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8114 | 81.14% |
| OATP2B1 inhibitior | - | 0.5751 | 57.51% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | - | 0.2423 | 24.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7899 | 78.99% |
| P-glycoprotein inhibitior | - | 0.5718 | 57.18% |
| P-glycoprotein substrate | - | 0.7301 | 73.01% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8351 | 83.51% |
| CYP2C9 inhibition | - | 0.9121 | 91.21% |
| CYP2C19 inhibition | - | 0.8919 | 89.19% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.9429 | 94.29% |
| CYP2C8 inhibition | - | 0.6015 | 60.15% |
| CYP inhibitory promiscuity | - | 0.7995 | 79.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9197 | 91.97% |
| Skin irritation | + | 0.6554 | 65.54% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5569 | 55.69% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5968 | 59.68% |
| skin sensitisation | - | 0.5906 | 59.06% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7609 | 76.09% |
| Acute Oral Toxicity (c) | III | 0.4944 | 49.44% |
| Estrogen receptor binding | + | 0.7524 | 75.24% |
| Androgen receptor binding | + | 0.7829 | 78.29% |
| Thyroid receptor binding | + | 0.6929 | 69.29% |
| Glucocorticoid receptor binding | + | 0.7686 | 76.86% |
| Aromatase binding | + | 0.7119 | 71.19% |
| PPAR gamma | + | 0.6253 | 62.53% |
| Honey bee toxicity | - | 0.8289 | 82.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.76% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.17% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.65% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.79% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.45% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.29% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.17% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.86% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.34% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.91% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.51% | 95.89% |
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 | 162957110 |
| LOTUS | LTS0114601 |
| wikiData | Q105272436 |