8beta-Hydroxyprespatane
| Internal ID | 551a2fdc-6c3c-41a3-9db1-33d9c699b28f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,3R,6R,7S,10R)-6,10-dimethyl-3-prop-1-en-2-yltricyclo[5.3.0.02,6]decan-3-ol |
| SMILES (Canonical) | CC1CCC2C1C3C2(CCC3(C(=C)C)O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@@]2(CC[C@@]3(C(=C)C)O)C |
| InChI | InChI=1S/C15H24O/c1-9(2)15(16)8-7-14(4)11-6-5-10(3)12(11)13(14)15/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,14-,15+/m1/s1 |
| InChI Key | RGLMWRGFUDRTOD-DXUDUQDWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL400116 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7960 | 79.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7189 | 71.89% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.8898 | 88.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8597 | 85.97% |
| P-glycoprotein inhibitior | - | 0.9227 | 92.27% |
| P-glycoprotein substrate | - | 0.8408 | 84.08% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.8180 | 81.80% |
| CYP2C9 inhibition | - | 0.6035 | 60.35% |
| CYP2C19 inhibition | - | 0.6411 | 64.11% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.5736 | 57.36% |
| CYP2C8 inhibition | - | 0.8523 | 85.23% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5363 | 53.63% |
| Eye corrosion | - | 0.9653 | 96.53% |
| Eye irritation | - | 0.5294 | 52.94% |
| Skin irritation | + | 0.6418 | 64.18% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.8453 | 84.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5514 | 55.14% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6496 | 64.96% |
| skin sensitisation | + | 0.5193 | 51.93% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7600 | 76.00% |
| Estrogen receptor binding | - | 0.6819 | 68.19% |
| Androgen receptor binding | + | 0.5724 | 57.24% |
| Thyroid receptor binding | + | 0.5314 | 53.14% |
| Glucocorticoid receptor binding | - | 0.5081 | 50.81% |
| Aromatase binding | - | 0.6319 | 63.19% |
| PPAR gamma | - | 0.7496 | 74.96% |
| Honey bee toxicity | - | 0.8275 | 82.75% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9521 | 95.21% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.15% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.65% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.31% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.81% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.31% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.62% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.42% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.62% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.58% | 95.38% |
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 | 23642709 |
| LOTUS | LTS0084508 |
| wikiData | Q105235940 |