2-(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-hydroxy-6-methyl-5-methylideneheptanoic acid
| Internal ID | c29d4eaa-cb7d-4088-b5ea-af8993739715 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(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-hydroxy-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CC(C4C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CC(C4C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)C |
| InChI | InChI=1S/C31H50O5/c1-18(28(4,5)36)9-10-19(26(34)35)25-22(32)17-31(8)21-11-12-23-27(2,3)24(33)14-15-29(23,6)20(21)13-16-30(25,31)7/h19,22-25,32-33,36H,1,9-17H2,2-8H3,(H,34,35) |
| InChI Key | QXIXZJPJZNHILH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O5 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(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-hydroxy-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/779922d0-86d3-11ee-9531-21ecb5404765.jpg "2D Structure of 2-(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-hydroxy-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6038 | 60.38% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8143 | 81.43% |
| OATP2B1 inhibitior | - | 0.5719 | 57.19% |
| OATP1B1 inhibitior | + | 0.8262 | 82.62% |
| OATP1B3 inhibitior | - | 0.4538 | 45.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7481 | 74.81% |
| P-glycoprotein inhibitior | - | 0.5564 | 55.64% |
| P-glycoprotein substrate | - | 0.7125 | 71.25% |
| CYP3A4 substrate | + | 0.6960 | 69.60% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.8247 | 82.47% |
| CYP2C9 inhibition | - | 0.9198 | 91.98% |
| CYP2C19 inhibition | - | 0.9312 | 93.12% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.9365 | 93.65% |
| CYP2C8 inhibition | + | 0.4812 | 48.12% |
| CYP inhibitory promiscuity | - | 0.8550 | 85.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7062 | 70.62% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9247 | 92.47% |
| Skin irritation | + | 0.6976 | 69.76% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.6615 | 66.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5538 | 55.38% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6718 | 67.18% |
| skin sensitisation | - | 0.6403 | 64.03% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8091 | 80.91% |
| Acute Oral Toxicity (c) | III | 0.5766 | 57.66% |
| Estrogen receptor binding | + | 0.7207 | 72.07% |
| Androgen receptor binding | + | 0.7734 | 77.34% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.6877 | 68.77% |
| Aromatase binding | + | 0.7050 | 70.50% |
| PPAR gamma | + | 0.6037 | 60.37% |
| Honey bee toxicity | - | 0.8125 | 81.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.16% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 92.95% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.71% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.18% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.22% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.19% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.96% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.67% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.21% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.23% | 82.69% |
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 | 75068682 |
| LOTUS | LTS0056638 |
| wikiData | Q104196307 |