2-(2,3-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-methyl-5-methylideneheptanoic acid
| Internal ID | 9c5a8efb-3088-4ad9-ace8-35356bdd5093 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(2,3-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-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)21-13-15-31(8)23-11-12-25-28(4,5)26(33)24(32)17-29(25,6)22(23)14-16-30(21,31)7/h18,20-21,24-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35) |
| InChI Key | ZGFCKZHTZDYEGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O4 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(2,3-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-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/68e77790-85ea-11ee-bfc5-6dbb4957d3c8.jpg "2D Structure of 2-(2,3-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-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.6134 | 61.34% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8235 | 82.35% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8313 | 83.13% |
| OATP1B3 inhibitior | - | 0.2863 | 28.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7073 | 70.73% |
| P-glycoprotein inhibitior | - | 0.5938 | 59.38% |
| P-glycoprotein substrate | - | 0.6311 | 63.11% |
| CYP3A4 substrate | + | 0.6532 | 65.32% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8307 | 83.07% |
| CYP2C9 inhibition | - | 0.8744 | 87.44% |
| CYP2C19 inhibition | - | 0.8487 | 84.87% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.9192 | 91.92% |
| CYP2C8 inhibition | - | 0.5633 | 56.33% |
| CYP inhibitory promiscuity | - | 0.9233 | 92.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7191 | 71.91% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9234 | 92.34% |
| Skin irritation | + | 0.6790 | 67.90% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.6978 | 69.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6255 | 62.55% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5968 | 59.68% |
| skin sensitisation | - | 0.7165 | 71.65% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6777 | 67.77% |
| Acute Oral Toxicity (c) | III | 0.5684 | 56.84% |
| Estrogen receptor binding | + | 0.7195 | 71.95% |
| Androgen receptor binding | + | 0.7650 | 76.50% |
| Thyroid receptor binding | + | 0.6540 | 65.40% |
| Glucocorticoid receptor binding | + | 0.7243 | 72.43% |
| Aromatase binding | + | 0.7250 | 72.50% |
| PPAR gamma | + | 0.5616 | 56.16% |
| Honey bee toxicity | - | 0.8050 | 80.50% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.21% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.80% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.30% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.87% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.11% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.61% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.01% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.16% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.66% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.09% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.01% | 95.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.77% | 94.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.21% | 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 | 163065100 |
| LOTUS | LTS0194248 |
| wikiData | Q104202369 |