(2S,3S,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol
| Internal ID | caca4379-a300-4374-86e7-c92932b71aa3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S,3S,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(C2CCC(=CCO)CO)(C)OC3C(C(C(CO3)O)O)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC/C(=C/CO)/CO)(C)O[C@H]3[C@H]([C@H]([C@H](CO3)O)O)O)(C)C |
| InChI | InChI=1S/C25H44O7/c1-23(2)10-5-11-24(3)18(23)8-12-25(4,19(24)7-6-16(14-27)9-13-26)32-22-21(30)20(29)17(28)15-31-22/h9,17-22,26-30H,5-8,10-15H2,1-4H3/b16-9-/t17-,18-,19+,20-,21-,22-,24-,25+/m0/s1 |
| InChI Key | IFSVQOPBRCXMSV-NKTWHBOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H44O7 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/559aff50-860e-11ee-8eba-97c92f89df2a.jpg "2D Structure of (2S,3S,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6959 | 69.59% |
| Caco-2 | - | 0.6932 | 69.32% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7513 | 75.13% |
| OATP2B1 inhibitior | - | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | - | 0.2516 | 25.16% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7109 | 71.09% |
| P-glycoprotein inhibitior | - | 0.6382 | 63.82% |
| P-glycoprotein substrate | - | 0.7138 | 71.38% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.9033 | 90.33% |
| CYP2C9 inhibition | - | 0.8428 | 84.28% |
| CYP2C19 inhibition | - | 0.8313 | 83.13% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.8305 | 83.05% |
| CYP2C8 inhibition | + | 0.5468 | 54.68% |
| CYP inhibitory promiscuity | - | 0.9427 | 94.27% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7135 | 71.35% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.6643 | 66.43% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | + | 0.5030 | 50.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6840 | 68.40% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8793 | 87.93% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8572 | 85.72% |
| Acute Oral Toxicity (c) | III | 0.6606 | 66.06% |
| Estrogen receptor binding | + | 0.6657 | 66.57% |
| Androgen receptor binding | + | 0.5809 | 58.09% |
| Thyroid receptor binding | + | 0.5963 | 59.63% |
| Glucocorticoid receptor binding | + | 0.7076 | 70.76% |
| Aromatase binding | + | 0.7846 | 78.46% |
| PPAR gamma | + | 0.6138 | 61.38% |
| Honey bee toxicity | - | 0.7418 | 74.18% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9210 | 92.10% |
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 | 97.72% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.37% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 96.23% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.67% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.55% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.51% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.34% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 86.13% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.84% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.48% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.28% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.99% | 99.18% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.12% | 91.07% |
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 | 162955883 |
| LOTUS | LTS0250099 |
| wikiData | Q105112361 |