[(3S,4aR,6aR,6bS,8aS,10S,12S,12aS,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
| Internal ID | b749b9ab-9a4b-4d25-8d2e-33c00c60450d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4aR,6aR,6bS,8aS,10S,12S,12aS,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate |
| SMILES (Canonical) | CC1C2C3=CC(C4C5(CCC(C(C5CCC4(C3(CCC2(CC(C1=C)O)C)C)C)(C)C)OC(=O)C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2C3=C[C@@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C[C@@H](C1=C)O)C)C)C)(C)C)OC(=O)C)C)O |
| InChI | InChI=1S/C32H50O4/c1-18-19(2)26-21-16-22(34)27-30(7)12-11-25(36-20(3)33)28(4,5)24(30)10-13-32(27,9)31(21,8)15-14-29(26,6)17-23(18)35/h16,19,22-27,34-35H,1,10-15,17H2,2-9H3/t19-,22+,23+,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1 |
| InChI Key | ZXWBGYRHEFMAHL-APTUFYBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(3S,4aR,6aR,6bS,8aS,10S,12S,12aS,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/94eb3bc0-8626-11ee-9999-2fd5d0f08e5e.jpg "2D Structure of [(3S,4aR,6aR,6bS,8aS,10S,12S,12aS,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6196 | 61.96% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8179 | 81.79% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.7154 | 71.54% |
| OATP1B3 inhibitior | - | 0.3062 | 30.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4548 | 45.48% |
| P-glycoprotein inhibitior | - | 0.4487 | 44.87% |
| P-glycoprotein substrate | - | 0.7314 | 73.14% |
| CYP3A4 substrate | + | 0.7220 | 72.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7099 | 70.99% |
| CYP2C9 inhibition | - | 0.8622 | 86.22% |
| CYP2C19 inhibition | - | 0.8819 | 88.19% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.7415 | 74.15% |
| CYP2C8 inhibition | + | 0.5321 | 53.21% |
| CYP inhibitory promiscuity | - | 0.9015 | 90.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.6800 | 68.00% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9341 | 93.41% |
| Skin irritation | + | 0.6275 | 62.75% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.6923 | 69.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4435 | 44.35% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.5670 | 56.70% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4678 | 46.78% |
| Acute Oral Toxicity (c) | III | 0.8495 | 84.95% |
| Estrogen receptor binding | + | 0.6949 | 69.49% |
| Androgen receptor binding | + | 0.6904 | 69.04% |
| Thyroid receptor binding | + | 0.5791 | 57.91% |
| Glucocorticoid receptor binding | + | 0.7148 | 71.48% |
| Aromatase binding | + | 0.7001 | 70.01% |
| PPAR gamma | + | 0.5959 | 59.59% |
| Honey bee toxicity | - | 0.7106 | 71.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 | 94.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.84% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.31% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.15% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.67% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.46% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.78% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.47% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816930 |
| LOTUS | LTS0140664 |
| wikiData | Q105385830 |