4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1,2,4a,6-tetrol
| Internal ID | d7a18559-d051-4a1d-a0d5-5dfcec3566bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1,2,4a,6-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O4/c1-9(2)14(18)6-5-13(4)12(17)11(16)7-10(3)15(13,19)8-14/h10-12,16-19H,1,5-8H2,2-4H3 |
| InChI Key | WHJXRCKSHGCGRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O4 |
| Molecular Weight | 270.36 g/mol |
| Exact Mass | 270.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9633 | 96.33% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4675 | 46.75% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.8416 | 84.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.8249 | 82.49% |
| P-glycoprotein inhibitior | - | 0.9574 | 95.74% |
| P-glycoprotein substrate | - | 0.7050 | 70.50% |
| CYP3A4 substrate | + | 0.5544 | 55.44% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.7810 | 78.10% |
| CYP2C9 inhibition | - | 0.8519 | 85.19% |
| CYP2C19 inhibition | - | 0.7480 | 74.80% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.8308 | 83.08% |
| CYP2C8 inhibition | - | 0.9150 | 91.50% |
| CYP inhibitory promiscuity | - | 0.9459 | 94.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6429 | 64.29% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8795 | 87.95% |
| Skin irritation | + | 0.5501 | 55.01% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5355 | 53.55% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5373 | 53.73% |
| skin sensitisation | - | 0.7040 | 70.40% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5621 | 56.21% |
| Acute Oral Toxicity (c) | I | 0.4334 | 43.34% |
| Estrogen receptor binding | + | 0.5701 | 57.01% |
| Androgen receptor binding | + | 0.6205 | 62.05% |
| Thyroid receptor binding | - | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | + | 0.6489 | 64.89% |
| Aromatase binding | + | 0.7121 | 71.21% |
| PPAR gamma | - | 0.7851 | 78.51% |
| Honey bee toxicity | - | 0.7923 | 79.23% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.28% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.48% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.62% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.53% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.96% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.88% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.45% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.74% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.25% | 94.75% |
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 | 162818171 |
| LOTUS | LTS0005992 |
| wikiData | Q105305371 |