[(3R,3aR,5aR,5bR,7aR,9S,11aS,13R,13aS,13bR)-13-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
| Internal ID | 67c68e2e-625a-4bbf-a6a9-c13548a9ab2f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,3aR,5aR,5bR,7aR,9S,11aS,13R,13aS,13bR)-13-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(C(C=C4C3CCC5C4(CCC(C5(C)C)OC(=O)C)C)O)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2([C@@H](C=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)O)C)C)C |
| InChI | InChI=1S/C32H52O3/c1-19(2)21-10-13-25-30(21,7)16-17-31(8)22-11-12-24-28(4,5)27(35-20(3)33)14-15-29(24,6)23(22)18-26(34)32(25,31)9/h18-19,21-22,24-27,34H,10-17H2,1-9H3/t21-,22+,24+,25-,26-,27+,29-,30-,31-,32-/m1/s1 |
| InChI Key | XHWCHSZUJCEINM-JTKYZMFBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H52O3 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,5aR,5bR,7aR,9S,11aS,13R,13aS,13bR)-13-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2aca85f0-817a-11ee-97cf-e5ae78085c79.jpg "2D Structure of [(3R,3aR,5aR,5bR,7aR,9S,11aS,13R,13aS,13bR)-13-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.5764 | 57.64% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8182 | 81.82% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.8039 | 80.39% |
| OATP1B3 inhibitior | + | 0.9086 | 90.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6739 | 67.39% |
| P-glycoprotein inhibitior | - | 0.4693 | 46.93% |
| P-glycoprotein substrate | - | 0.7064 | 70.64% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8599 | 85.99% |
| CYP2C9 inhibition | - | 0.8215 | 82.15% |
| CYP2C19 inhibition | - | 0.6601 | 66.01% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.6823 | 68.23% |
| CYP2C8 inhibition | - | 0.6636 | 66.36% |
| CYP inhibitory promiscuity | - | 0.8217 | 82.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5204 | 52.04% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9407 | 94.07% |
| Skin irritation | + | 0.6888 | 68.88% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6593 | 65.93% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6709 | 67.09% |
| skin sensitisation | - | 0.5598 | 55.98% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7870 | 78.70% |
| Acute Oral Toxicity (c) | III | 0.8035 | 80.35% |
| Estrogen receptor binding | + | 0.7580 | 75.80% |
| Androgen receptor binding | + | 0.7225 | 72.25% |
| Thyroid receptor binding | + | 0.5922 | 59.22% |
| Glucocorticoid receptor binding | + | 0.7481 | 74.81% |
| Aromatase binding | + | 0.6802 | 68.02% |
| PPAR gamma | + | 0.6381 | 63.81% |
| Honey bee toxicity | - | 0.6907 | 69.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6005 | 60.05% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 97.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.96% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.93% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.63% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.09% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.59% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.44% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.51% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.81% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.49% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
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 | 21601591 |
| LOTUS | LTS0057430 |
| wikiData | Q105328326 |