(2R)-2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanoic acid
| Internal ID | 4a5bed40-0103-4bd5-bc51-c180f4e3d109 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)C(=O)O |
| SMILES (Isomeric) | C[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)C(=O)O |
| InChI | InChI=1S/C30H48O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-22,24H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,24-,27-,28+,29-,30-/m1/s1 |
| InChI Key | GUUIRVFLILUCRL-NTXGPNNJSA-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 | 8.40 |
| Atomic LogP (AlogP) | 7.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/25983240-25ff-11ee-ba2a-4927d842e688.jpg "2D Structure of (2R)-2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.6167 | 61.67% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8524 | 85.24% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9727 | 97.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8662 | 86.62% |
| P-glycoprotein inhibitior | - | 0.6254 | 62.54% |
| P-glycoprotein substrate | - | 0.8019 | 80.19% |
| CYP3A4 substrate | + | 0.6326 | 63.26% |
| CYP2C9 substrate | + | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.8619 | 86.19% |
| CYP2C19 inhibition | - | 0.9397 | 93.97% |
| CYP2D6 inhibition | - | 0.9716 | 97.16% |
| CYP1A2 inhibition | - | 0.9126 | 91.26% |
| CYP2C8 inhibition | - | 0.6989 | 69.89% |
| CYP inhibitory promiscuity | - | 0.9769 | 97.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6600 | 66.00% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | + | 0.6811 | 68.11% |
| Skin corrosion | - | 0.8939 | 89.39% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6422 | 64.22% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.8300 | 83.00% |
| skin sensitisation | - | 0.6692 | 66.92% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | III | 0.5190 | 51.90% |
| Estrogen receptor binding | + | 0.7880 | 78.80% |
| Androgen receptor binding | + | 0.7710 | 77.10% |
| Thyroid receptor binding | + | 0.6078 | 60.78% |
| Glucocorticoid receptor binding | + | 0.8226 | 82.26% |
| Aromatase binding | + | 0.6974 | 69.74% |
| PPAR gamma | + | 0.6607 | 66.07% |
| Honey bee toxicity | - | 0.8188 | 81.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.74% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.74% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.80% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.36% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.18% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.97% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.88% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.39% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.77% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.61% | 93.00% |
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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| PubChem | 101863235 |
| NPASS | NPC267856 |
| LOTUS | LTS0147116 |
| wikiData | Q105020537 |