Drim-8(12)-en-6beta,7alpha, 9alpha,11-tetraol
| Internal ID | 48f1b4b7-979d-43df-8e9a-19c1c8f84324 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives |
| IUPAC Name | (1S,2S,4S,4aS,8aS)-4-(hydroxymethyl)-4a,8,8-trimethyl-3-methylidene-1,2,5,6,7,8a-hexahydronaphthalene-1,2,4-triol |
| SMILES (Canonical) | CC1(CCCC2(C1C(C(C(=C)C2(CO)O)O)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1[C@@H]([C@H](C(=C)[C@@]2(CO)O)O)O)(C)C |
| InChI | InChI=1S/C15H26O4/c1-9-10(17)11(18)12-13(2,3)6-5-7-14(12,4)15(9,19)8-16/h10-12,16-19H,1,5-8H2,2-4H3/t10-,11+,12-,14-,15+/m0/s1 |
| InChI Key | VWVIQJXEFXIZBT-CUZKYEQNSA-N |
| Popularity | 1 reference 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 | 0.60 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| Drim-8(12)-en-6beta,7alpha, 9alpha,11-tetraol |
| Drim-8(12)-ene-6??,7??,9??,11-tetraol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9583 | 95.83% |
| Caco-2 | - | 0.5235 | 52.35% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6164 | 61.64% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.8188 | 81.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6217 | 62.17% |
| BSEP inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein inhibitior | - | 0.9373 | 93.73% |
| P-glycoprotein substrate | - | 0.8905 | 89.05% |
| CYP3A4 substrate | + | 0.5443 | 54.43% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.8146 | 81.46% |
| CYP2C9 inhibition | - | 0.8245 | 82.45% |
| CYP2C19 inhibition | - | 0.8355 | 83.55% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8780 | 87.80% |
| CYP2C8 inhibition | - | 0.8182 | 81.82% |
| CYP inhibitory promiscuity | - | 0.9209 | 92.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7559 | 75.59% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.6891 | 68.91% |
| Skin irritation | - | 0.5825 | 58.25% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5112 | 51.12% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5166 | 51.66% |
| skin sensitisation | - | 0.7955 | 79.55% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5220 | 52.20% |
| Acute Oral Toxicity (c) | III | 0.6739 | 67.39% |
| Estrogen receptor binding | - | 0.5413 | 54.13% |
| Androgen receptor binding | - | 0.5097 | 50.97% |
| Thyroid receptor binding | - | 0.5277 | 52.77% |
| Glucocorticoid receptor binding | - | 0.4733 | 47.33% |
| Aromatase binding | + | 0.5268 | 52.68% |
| PPAR gamma | - | 0.7076 | 70.76% |
| Honey bee toxicity | - | 0.9019 | 90.19% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 95.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.39% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.72% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.59% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.57% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.30% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.03% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591337 |
| LOTUS | LTS0142349 |
| wikiData | Q105298297 |