(3S,4aS,8R,8aS)-8-[2-(furan-3-yl)ethyl]-3-hydroxy-4,4,7,8a-tetramethyl-3,4a,5,8-tetrahydro-1H-naphthalen-2-one
| Internal ID | 933d4d4b-3161-4d9d-abb9-ba52bea85045 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (3S,4aS,8R,8aS)-8-[2-(furan-3-yl)ethyl]-3-hydroxy-4,4,7,8a-tetramethyl-3,4a,5,8-tetrahydro-1H-naphthalen-2-one |
| SMILES (Canonical) | CC1=CCC2C(C(C(=O)CC2(C1CCC3=COC=C3)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@]([C@@H]1CCC3=COC=C3)(CC(=O)[C@H](C2(C)C)O)C |
| InChI | InChI=1S/C20H28O3/c1-13-5-8-17-19(2,3)18(22)16(21)11-20(17,4)15(13)7-6-14-9-10-23-12-14/h5,9-10,12,15,17-18,22H,6-8,11H2,1-4H3/t15-,17-,18-,20+/m1/s1 |
| InChI Key | AEMJATFYQLCNCH-UIXUWTQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3S,4aS,8R,8aS)-8-[2-(furan-3-yl)ethyl]-3-hydroxy-4,4,7,8a-tetramethyl-3,4a,5,8-tetrahydro-1H-naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/f84c4e30-8730-11ee-bd8f-0f234fbeeb31.jpg "2D Structure of (3S,4aS,8R,8aS)-8-[2-(furan-3-yl)ethyl]-3-hydroxy-4,4,7,8a-tetramethyl-3,4a,5,8-tetrahydro-1H-naphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.7978 | 79.78% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7351 | 73.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7871 | 78.71% |
| OATP1B3 inhibitior | + | 0.8966 | 89.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6716 | 67.16% |
| P-glycoprotein inhibitior | - | 0.7510 | 75.10% |
| P-glycoprotein substrate | - | 0.7500 | 75.00% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 0.8178 | 81.78% |
| CYP2D6 substrate | - | 0.7269 | 72.69% |
| CYP3A4 inhibition | + | 0.7130 | 71.30% |
| CYP2C9 inhibition | - | 0.6987 | 69.87% |
| CYP2C19 inhibition | + | 0.5441 | 54.41% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.5760 | 57.60% |
| CYP2C8 inhibition | + | 0.4484 | 44.84% |
| CYP inhibitory promiscuity | + | 0.5324 | 53.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5757 | 57.57% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9662 | 96.62% |
| Skin irritation | - | 0.5417 | 54.17% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7824 | 78.24% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6967 | 69.67% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5070 | 50.70% |
| Acute Oral Toxicity (c) | III | 0.5932 | 59.32% |
| Estrogen receptor binding | + | 0.6958 | 69.58% |
| Androgen receptor binding | + | 0.5775 | 57.75% |
| Thyroid receptor binding | + | 0.6465 | 64.65% |
| Glucocorticoid receptor binding | + | 0.7400 | 74.00% |
| Aromatase binding | + | 0.5433 | 54.33% |
| PPAR gamma | - | 0.5410 | 54.10% |
| Honey bee toxicity | - | 0.8815 | 88.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.82% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.22% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.38% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.36% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.53% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.88% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.83% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.27% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15767767 |
| LOTUS | LTS0110246 |
| wikiData | Q104910149 |