methyl (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | d6d64495-d428-4150-9860-cf14e2edd963 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O7/c1-26(2)11-12-31(25(37)38-6)19(13-26)18-7-8-21-27(3)14-20(34)24(36)30(16-32,17-33)22(27)9-10-28(21,4)29(18,5)15-23(31)35/h7,19-24,32-36H,8-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,27+,28+,29+,31+/m0/s1 |
| InChI Key | HPKJCCRTIBWLDB-PKCCWALNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O7 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9440 | 94.40% |
| Caco-2 | - | 0.6585 | 65.85% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8682 | 86.82% |
| OATP2B1 inhibitior | - | 0.7121 | 71.21% |
| OATP1B1 inhibitior | + | 0.8647 | 86.47% |
| OATP1B3 inhibitior | - | 0.5265 | 52.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7291 | 72.91% |
| P-glycoprotein inhibitior | - | 0.6354 | 63.54% |
| P-glycoprotein substrate | - | 0.6620 | 66.20% |
| CYP3A4 substrate | + | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8193 | 81.93% |
| CYP3A4 inhibition | - | 0.9369 | 93.69% |
| CYP2C9 inhibition | - | 0.7840 | 78.40% |
| CYP2C19 inhibition | - | 0.8257 | 82.57% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8640 | 86.40% |
| CYP2C8 inhibition | - | 0.5611 | 56.11% |
| CYP inhibitory promiscuity | - | 0.9598 | 95.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7152 | 71.52% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9217 | 92.17% |
| Skin irritation | - | 0.6772 | 67.72% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4267 | 42.67% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7029 | 70.29% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6793 | 67.93% |
| Acute Oral Toxicity (c) | III | 0.7247 | 72.47% |
| Estrogen receptor binding | + | 0.7633 | 76.33% |
| Androgen receptor binding | + | 0.7425 | 74.25% |
| Thyroid receptor binding | + | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | + | 0.7411 | 74.11% |
| Aromatase binding | + | 0.6966 | 69.66% |
| PPAR gamma | + | 0.5673 | 56.73% |
| Honey bee toxicity | - | 0.8461 | 84.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.57% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.63% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.66% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.36% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.82% | 82.69% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.68% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.36% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.29% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.75% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.44% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.52% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |