(2R,3R,4S,5R)-2-[[(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]oxane-3,4,5-triol
| Internal ID | 8df00e07-f8e9-4d62-bb36-1fe6ceb175b7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3R,4S,5R)-2-[[(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)O)O)C)C)C)(C)CO)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)(C)C)C)C)C)(C)CO)O |
| InChI | InChI=1S/C35H58O8/c1-30(2)16-20-19-8-9-23-32(4)12-11-24(38)33(5,18-36)22(32)10-13-35(23,7)34(19,6)15-14-31(20,3)28(27(30)41)43-29-26(40)25(39)21(37)17-42-29/h8,20-29,36-41H,9-18H2,1-7H3/t20-,21+,22+,23+,24-,25-,26+,27-,28+,29+,31+,32-,33+,34+,35+/m0/s1 |
| InChI Key | HRCPDUWVAPWYLU-ZFVHXABESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H58O8 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.41316880 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R)-2-[[(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6bc41a20-8570-11ee-98fa-81ca30e95bb6.jpg "2D Structure of (2R,3R,4S,5R)-2-[[(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7596 | 75.96% |
| Caco-2 | - | 0.7968 | 79.68% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7852 | 78.52% |
| OATP2B1 inhibitior | - | 0.5804 | 58.04% |
| OATP1B1 inhibitior | + | 0.8962 | 89.62% |
| OATP1B3 inhibitior | - | 0.3736 | 37.36% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6609 | 66.09% |
| P-glycoprotein inhibitior | + | 0.6642 | 66.42% |
| P-glycoprotein substrate | - | 0.6129 | 61.29% |
| CYP3A4 substrate | + | 0.7032 | 70.32% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.8992 | 89.92% |
| CYP2C9 inhibition | - | 0.8558 | 85.58% |
| CYP2C19 inhibition | - | 0.8577 | 85.77% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.8388 | 83.88% |
| CYP2C8 inhibition | + | 0.6609 | 66.09% |
| CYP inhibitory promiscuity | - | 0.9440 | 94.40% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6894 | 68.94% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | - | 0.6547 | 65.47% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7458 | 74.58% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8826 | 88.26% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6248 | 62.48% |
| Acute Oral Toxicity (c) | III | 0.7527 | 75.27% |
| Estrogen receptor binding | + | 0.5323 | 53.23% |
| Androgen receptor binding | + | 0.7262 | 72.62% |
| Thyroid receptor binding | - | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.6692 | 66.92% |
| Aromatase binding | + | 0.6587 | 65.87% |
| PPAR gamma | + | 0.6349 | 63.49% |
| Honey bee toxicity | - | 0.7967 | 79.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.9295 | 92.95% |
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 | 95.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.82% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.22% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.59% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.37% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.99% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.09% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.98% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.57% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.03% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.34% | 91.07% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.40% | 87.16% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.35% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162976202 |
| LOTUS | LTS0167863 |
| wikiData | Q105032573 |