(2S,4aS,5S,6R,8aS)-5-[2-[(1S,3aS,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-4a,6-dimethyl-3,4,5,7,8,8a-hexahydro-2H-chromene-2,6-diol
| Internal ID | 92df4599-7e21-4089-a279-e8d58ec730ff |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (2S,4aS,5S,6R,8aS)-5-[2-[(1S,3aS,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-4a,6-dimethyl-3,4,5,7,8,8a-hexahydro-2H-chromene-2,6-diol |
| SMILES (Canonical) | CC1=CCC2C(CCC2(C)O)C(C1CCC3C4(CCC(OC4CCC3(C)O)O)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C1CC[C@H]3[C@@]4(CC[C@H](O[C@H]4CC[C@@]3(C)O)O)C)(C)C |
| InChI | InChI=1S/C27H46O4/c1-17-7-8-20-19(11-15-26(20,5)29)24(2,3)18(17)9-10-21-25(4)14-13-23(28)31-22(25)12-16-27(21,6)30/h7,18-23,28-30H,8-16H2,1-6H3/t18?,19-,20-,21-,22-,23-,25-,26-,27+/m0/s1 |
| InChI Key | QHUWGQUBUQPIRE-RJELFLFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O4 |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,4aS,5S,6R,8aS)-5-[2-[(1S,3aS,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-4a,6-dimethyl-3,4,5,7,8,8a-hexahydro-2H-chromene-2,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/8d0a08e0-81d3-11ee-bdf4-675705936633.jpg "2D Structure of (2S,4aS,5S,6R,8aS)-5-[2-[(1S,3aS,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-4a,6-dimethyl-3,4,5,7,8,8a-hexahydro-2H-chromene-2,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | - | 0.5873 | 58.73% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6281 | 62.81% |
| OATP2B1 inhibitior | - | 0.7244 | 72.44% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5916 | 59.16% |
| P-glycoprotein inhibitior | - | 0.6955 | 69.55% |
| P-glycoprotein substrate | - | 0.6673 | 66.73% |
| CYP3A4 substrate | + | 0.6854 | 68.54% |
| CYP2C9 substrate | - | 0.5750 | 57.50% |
| CYP2D6 substrate | - | 0.8057 | 80.57% |
| CYP3A4 inhibition | - | 0.7585 | 75.85% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | - | 0.8819 | 88.19% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8493 | 84.93% |
| CYP2C8 inhibition | + | 0.4508 | 45.08% |
| CYP inhibitory promiscuity | - | 0.8433 | 84.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7117 | 71.17% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | + | 0.5207 | 52.07% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6713 | 67.13% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6423 | 64.23% |
| skin sensitisation | - | 0.6968 | 69.68% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7607 | 76.07% |
| Acute Oral Toxicity (c) | III | 0.4258 | 42.58% |
| Estrogen receptor binding | + | 0.7387 | 73.87% |
| Androgen receptor binding | + | 0.5918 | 59.18% |
| Thyroid receptor binding | + | 0.6132 | 61.32% |
| Glucocorticoid receptor binding | + | 0.7684 | 76.84% |
| Aromatase binding | + | 0.6434 | 64.34% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8165 | 81.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.19% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.65% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.62% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.20% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.28% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.02% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.34% | 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 | 162899510 |
| LOTUS | LTS0170599 |
| wikiData | Q105221153 |