3beta,13-Dihydroxyledol
| Internal ID | ab9b8e48-7ae1-4de6-aaaf-a60c370b70ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1S,1aR,4R,4aS,6S,7S,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)7-16)4-5-15(10,3)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14+,15-/m1/s1 |
| InChI Key | DPIHDXXCXGFSJX-RZULFSQCSA-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 |
| (1S,1aR,4R,4aS,6S,7S,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,6-diol |
| (1S,1aR,4R,4aS,6S,7S,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa(e)azulene-4,6-diol |
| RefChem:95606 |
| CHEBI:203997 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.5764 | 57.64% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5451 | 54.51% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7936 | 79.36% |
| BSEP inhibitior | - | 0.9192 | 91.92% |
| P-glycoprotein inhibitior | - | 0.9224 | 92.24% |
| P-glycoprotein substrate | - | 0.7576 | 75.76% |
| CYP3A4 substrate | + | 0.6119 | 61.19% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7378 | 73.78% |
| CYP3A4 inhibition | - | 0.7828 | 78.28% |
| CYP2C9 inhibition | - | 0.6480 | 64.80% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.6053 | 60.53% |
| CYP2C8 inhibition | - | 0.8723 | 87.23% |
| CYP inhibitory promiscuity | - | 0.9216 | 92.16% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7083 | 70.83% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.7813 | 78.13% |
| Skin irritation | - | 0.6376 | 63.76% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.7153 | 71.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6295 | 62.95% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.7399 | 73.99% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7664 | 76.64% |
| Acute Oral Toxicity (c) | III | 0.6721 | 67.21% |
| Estrogen receptor binding | - | 0.5965 | 59.65% |
| Androgen receptor binding | + | 0.5308 | 53.08% |
| Thyroid receptor binding | + | 0.5509 | 55.09% |
| Glucocorticoid receptor binding | + | 0.5975 | 59.75% |
| Aromatase binding | - | 0.6276 | 62.76% |
| PPAR gamma | - | 0.7602 | 76.02% |
| Honey bee toxicity | - | 0.8485 | 84.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7550 | 75.50% |
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 | 98.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.35% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.42% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.93% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.68% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.98% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.98% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.41% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.00% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.63% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.46% | 82.69% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.96% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.25% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.19% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.98% | 92.94% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.42% | 97.64% |
| CHEMBL204 | P00734 | Thrombin | 80.87% | 96.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.33% | 97.93% |
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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| PubChem | 53360337 |
| LOTUS | LTS0138212 |
| wikiData | Q77382744 |