Bzcdbfsknlhoim-wivqcpobsa-
| Internal ID | 8a71eaae-58d9-4933-b493-ad50ad908309 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O6/c1-26(2)12-13-31(25(36)37-7)19(14-26)18-8-9-22-27(3)15-20(33)24(35)28(4,17-32)21(27)10-11-29(22,5)30(18,6)16-23(31)34/h8,19-24,32-35H,9-17H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28-,29+,30+,31+/m0/s1 |
| InChI Key | BZCDBFSKNLHOIM-WIVQCPOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O6 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| InChI=1/C31H50O6/c1-26(2)12-13-31(25(36)37-7)19(14-26)18-8-9-22-27(3)15-20(33)24(35)28(4,17-32)21(27)10-11-29(22,5)30(18,6)16-23(31)34/h8,19-24,32-35H,9-17H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28-,29+,30+,31+/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9630 | 96.30% |
| Caco-2 | - | 0.6277 | 62.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8732 | 87.32% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | - | 0.5474 | 54.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6542 | 65.42% |
| BSEP inhibitior | + | 0.7682 | 76.82% |
| P-glycoprotein inhibitior | - | 0.6412 | 64.12% |
| P-glycoprotein substrate | - | 0.6153 | 61.53% |
| CYP3A4 substrate | + | 0.6944 | 69.44% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8193 | 81.93% |
| CYP3A4 inhibition | - | 0.8903 | 89.03% |
| CYP2C9 inhibition | - | 0.7266 | 72.66% |
| CYP2C19 inhibition | - | 0.8332 | 83.32% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8306 | 83.06% |
| CYP2C8 inhibition | + | 0.4731 | 47.31% |
| CYP inhibitory promiscuity | - | 0.9409 | 94.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7355 | 73.55% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.6075 | 60.75% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5072 | 50.72% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6779 | 67.79% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5296 | 52.96% |
| Acute Oral Toxicity (c) | III | 0.7194 | 71.94% |
| Estrogen receptor binding | + | 0.7594 | 75.94% |
| Androgen receptor binding | + | 0.7406 | 74.06% |
| Thyroid receptor binding | + | 0.5807 | 58.07% |
| Glucocorticoid receptor binding | + | 0.7476 | 74.76% |
| Aromatase binding | + | 0.7012 | 70.12% |
| PPAR gamma | + | 0.5934 | 59.34% |
| Honey bee toxicity | - | 0.8511 | 85.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.15% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.55% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.91% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.71% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.30% | 91.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.83% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.83% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.71% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.71% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.95% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.80% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.72% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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