2Beta,13-Dihydroxyledol
| Internal ID | 21989212-6e46-4669-a88e-2ab224820899 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1R,1aS,4S,4aS,5S,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-8-6-10(17)13-11(8)12-9(14(12,2)7-16)4-5-15(13,3)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13+,14+,15-/m0/s1 |
| InChI Key | DDVAVJSIHXELQF-DANFQNBYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.5910 | 59.10% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6955 | 69.55% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7252 | 72.52% |
| BSEP inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein inhibitior | - | 0.9319 | 93.19% |
| P-glycoprotein substrate | - | 0.8098 | 80.98% |
| CYP3A4 substrate | + | 0.6156 | 61.56% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7378 | 73.78% |
| CYP3A4 inhibition | - | 0.9045 | 90.45% |
| CYP2C9 inhibition | - | 0.5584 | 55.84% |
| CYP2C19 inhibition | - | 0.7953 | 79.53% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.6062 | 60.62% |
| CYP2C8 inhibition | - | 0.8459 | 84.59% |
| CYP inhibitory promiscuity | - | 0.9254 | 92.54% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6991 | 69.91% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.8021 | 80.21% |
| Skin irritation | - | 0.6725 | 67.25% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.8170 | 81.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6020 | 60.20% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5307 | 53.07% |
| skin sensitisation | - | 0.7759 | 77.59% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6651 | 66.51% |
| Acute Oral Toxicity (c) | III | 0.6638 | 66.38% |
| Estrogen receptor binding | - | 0.5237 | 52.37% |
| Androgen receptor binding | + | 0.5893 | 58.93% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.6053 | 60.53% |
| Aromatase binding | - | 0.6545 | 65.45% |
| PPAR gamma | - | 0.7699 | 76.99% |
| Honey bee toxicity | - | 0.7972 | 79.72% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4415 | 44.15% |
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 | 98.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.14% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.96% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.50% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.40% | 90.17% |
| CHEMBL204 | P00734 | Thrombin | 88.25% | 96.01% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.84% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.61% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.05% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.98% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.83% | 89.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.46% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.55% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.40% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.80% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.63% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.62% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.60% | 92.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.74% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.73% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.10% | 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 | 139584802 |
| LOTUS | LTS0004548 |
| wikiData | Q77376083 |