(2S,3R,4S,5S)-2-[[(1S,2R,5R,7S,10R,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4,5-triol
| Internal ID | 7d339497-5615-48a5-99a0-58039c522b72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4S,5S)-2-[[(1S,2R,5R,7S,10R,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)O)O)C)(C)O)C |
| SMILES (Isomeric) | CC(=C[C@H]1C[C@]([C@@H]2[C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)(C)O)C |
| InChI | InChI=1S/C35H56O8/c1-19(2)14-20-15-33(7,39)28-21-8-9-24-31(5)12-11-25(42-29-27(38)26(37)22(36)16-40-29)30(3,4)23(31)10-13-32(24,6)34(21)17-35(28,43-20)41-18-34/h14,20-29,36-39H,8-13,15-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,31-,32+,33-,34-,35-/m0/s1 |
| InChI Key | QIWKOYIEWRVHRA-PBXNPDPZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O8 |
| Molecular Weight | 604.80 g/mol |
| Exact Mass | 604.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S)-2-[[(1S,2R,5R,7S,10R,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ef3e0a40-8423-11ee-9765-6f5591a93239.jpg "2D Structure of (2S,3R,4S,5S)-2-[[(1S,2R,5R,7S,10R,11R,14S,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8162 | 81.62% |
| Caco-2 | - | 0.8264 | 82.64% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7567 | 75.67% |
| OATP2B1 inhibitior | - | 0.5815 | 58.15% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7258 | 72.58% |
| P-glycoprotein inhibitior | + | 0.7212 | 72.12% |
| P-glycoprotein substrate | - | 0.5471 | 54.71% |
| CYP3A4 substrate | + | 0.7454 | 74.54% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.9499 | 94.99% |
| CYP2C9 inhibition | - | 0.8699 | 86.99% |
| CYP2C19 inhibition | - | 0.8906 | 89.06% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.8900 | 89.00% |
| CYP2C8 inhibition | + | 0.6750 | 67.50% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5436 | 54.36% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.5888 | 58.88% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7722 | 77.22% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7716 | 77.16% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7760 | 77.60% |
| Acute Oral Toxicity (c) | I | 0.5899 | 58.99% |
| Estrogen receptor binding | + | 0.5496 | 54.96% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | - | 0.5720 | 57.20% |
| Glucocorticoid receptor binding | + | 0.6455 | 64.55% |
| Aromatase binding | + | 0.6707 | 67.07% |
| PPAR gamma | + | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.5927 | 59.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9589 | 95.89% |
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 |
|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.66% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.75% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.51% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.25% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.87% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.97% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.19% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.29% | 97.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.11% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.50% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.43% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.43% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.10% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.56% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.50% | 95.56% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.76% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.52% | 98.99% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.41% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.17% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.08% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.89% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.71% | 91.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.64% | 95.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.16% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162989438 |
| LOTUS | LTS0224476 |
| wikiData | Q105222440 |