7-beta-hydroxy CAF-603
| Internal ID | 372600f2-51ae-4af9-9aad-f9722771a540 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1S,2R,3aR,7S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2,7-triol |
| SMILES (Canonical) | CC1=CCC2(CC(C(C2CC1O)(C(C)C)O)O)C |
| SMILES (Isomeric) | CC1=CC[C@@]2(C[C@H]([C@@]([C@H]2C[C@@H]1O)(C(C)C)O)O)C |
| InChI | InChI=1S/C15H26O3/c1-9(2)15(18)12-7-11(16)10(3)5-6-14(12,4)8-13(15)17/h5,9,11-13,16-18H,6-8H2,1-4H3/t11-,12-,13+,14+,15-/m0/s1 |
| InChI Key | TWEJWPVFKMYLEK-AHDPXTMNSA-N |
| Popularity | 0 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 | 1.50 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5431 | 54.31% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9548 | 95.48% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7904 | 79.04% |
| P-glycoprotein inhibitior | - | 0.9449 | 94.49% |
| P-glycoprotein substrate | - | 0.7014 | 70.14% |
| CYP3A4 substrate | + | 0.5163 | 51.63% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.7377 | 73.77% |
| CYP2C9 inhibition | - | 0.7569 | 75.69% |
| CYP2C19 inhibition | - | 0.6974 | 69.74% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.7890 | 78.90% |
| CYP2C8 inhibition | - | 0.8857 | 88.57% |
| CYP inhibitory promiscuity | - | 0.8976 | 89.76% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5778 | 57.78% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8654 | 86.54% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4491 | 44.91% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.5741 | 57.41% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6685 | 66.85% |
| Acute Oral Toxicity (c) | III | 0.5127 | 51.27% |
| Estrogen receptor binding | - | 0.7745 | 77.45% |
| Androgen receptor binding | - | 0.7037 | 70.37% |
| Thyroid receptor binding | - | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | - | 0.6113 | 61.13% |
| Aromatase binding | - | 0.5760 | 57.60% |
| PPAR gamma | - | 0.7086 | 70.86% |
| Honey bee toxicity | - | 0.8729 | 87.29% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.63% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.25% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.92% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.50% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.80% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.25% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.90% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.45% | 93.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.05% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72713582 |
| LOTUS | LTS0066481 |
| wikiData | Q105265768 |