2beta,3beta,13-Trihydroxyledol
| Internal ID | 0a245161-065c-4d50-a27b-8c5777d126d5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1S,1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol |
| SMILES (Canonical) | CC1C2C3C(C3(C)CO)CCC(C2C(C1O)O)(C)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H]3[C@H]([C@]3(C)CO)CC[C@@]([C@H]2[C@@H]([C@@H]1O)O)(C)O |
| InChI | InChI=1S/C15H26O4/c1-7-9-10-8(14(10,2)6-16)4-5-15(3,19)11(9)13(18)12(7)17/h7-13,16-19H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,12+,13-,14-,15+/m0/s1 |
| InChI Key | QTKRWDZJFVCCLA-DWFLYGMXSA-N |
| Popularity | 0 references 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 | 0.40 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| (1S,1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol |
| (1S,1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa(e)azulene-4,5,6-triol |
| RefChem:90050 |
| CHEBI:213283 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9006 | 90.06% |
| Caco-2 | - | 0.6288 | 62.88% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5180 | 51.80% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7900 | 79.00% |
| BSEP inhibitior | - | 0.9431 | 94.31% |
| P-glycoprotein inhibitior | - | 0.9240 | 92.40% |
| P-glycoprotein substrate | - | 0.8838 | 88.38% |
| CYP3A4 substrate | + | 0.5693 | 56.93% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7575 | 75.75% |
| CYP3A4 inhibition | - | 0.8708 | 87.08% |
| CYP2C9 inhibition | - | 0.6728 | 67.28% |
| CYP2C19 inhibition | - | 0.7959 | 79.59% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.6840 | 68.40% |
| CYP2C8 inhibition | - | 0.8810 | 88.10% |
| CYP inhibitory promiscuity | - | 0.9712 | 97.12% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7378 | 73.78% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8132 | 81.32% |
| Skin irritation | - | 0.6002 | 60.02% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.7753 | 77.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5843 | 58.43% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.8380 | 83.80% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7608 | 76.08% |
| Acute Oral Toxicity (c) | III | 0.5655 | 56.55% |
| Estrogen receptor binding | - | 0.6116 | 61.16% |
| Androgen receptor binding | - | 0.5454 | 54.54% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | - | 0.4888 | 48.88% |
| Aromatase binding | - | 0.6018 | 60.18% |
| PPAR gamma | - | 0.7134 | 71.34% |
| Honey bee toxicity | - | 0.8781 | 87.81% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7059 | 70.59% |
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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 98.06% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.69% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.23% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.88% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.16% | 97.47% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.00% | 89.05% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.36% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.39% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.77% | 82.69% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.60% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.41% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.57% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.54% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.04% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.77% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.40% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.08% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.09% | 91.03% |
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 | 53360463 |
| LOTUS | LTS0159881 |
| wikiData | Q105227772 |