(1S,4aalpha)-1beta-(Hydroxymethyl)-2,5,5,8abeta-tetramethyldecahydronaphthalene-2beta,3alpha-diol
| Internal ID | ed3d6ac8-ad8a-47d5-8cb9-f49c155b7cda |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (2R,3R,4S,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol |
| SMILES (Canonical) | CC1(CCCC2(C1CC(C(C2CO)(C)O)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1C[C@H]([C@]([C@@H]2CO)(C)O)O)(C)C |
| InChI | InChI=1S/C15H28O3/c1-13(2)6-5-7-14(3)10(13)8-12(17)15(4,18)11(14)9-16/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12+,14-,15+/m0/s1 |
| InChI Key | BLJQFAPBVZSBOZ-SIJPQNPESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | + | 0.6015 | 60.15% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.8948 | 89.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7650 | 76.50% |
| BSEP inhibitior | - | 0.8098 | 80.98% |
| P-glycoprotein inhibitior | - | 0.9481 | 94.81% |
| P-glycoprotein substrate | - | 0.9140 | 91.40% |
| CYP3A4 substrate | + | 0.5506 | 55.06% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7575 | 75.75% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.7483 | 74.83% |
| CYP2C19 inhibition | - | 0.8310 | 83.10% |
| CYP2D6 inhibition | - | 0.9600 | 96.00% |
| CYP1A2 inhibition | - | 0.7330 | 73.30% |
| CYP2C8 inhibition | - | 0.8655 | 86.55% |
| CYP inhibitory promiscuity | - | 0.9520 | 95.20% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7255 | 72.55% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.4883 | 48.83% |
| Skin irritation | - | 0.6483 | 64.83% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5908 | 59.08% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6249 | 62.49% |
| skin sensitisation | - | 0.7837 | 78.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7518 | 75.18% |
| Acute Oral Toxicity (c) | III | 0.7182 | 71.82% |
| Estrogen receptor binding | - | 0.5843 | 58.43% |
| Androgen receptor binding | - | 0.6434 | 64.34% |
| Thyroid receptor binding | - | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | - | 0.5427 | 54.27% |
| Aromatase binding | - | 0.6996 | 69.96% |
| PPAR gamma | - | 0.7386 | 73.86% |
| Honey bee toxicity | - | 0.9008 | 90.08% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8769 | 87.69% |
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 | 97.51% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.73% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.52% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.13% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.69% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.41% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.95% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.32% | 82.69% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.18% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.04% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11032509 |
| NPASS | NPC241105 |
| LOTUS | LTS0190860 |
| wikiData | Q104938050 |