Phomodiol
| Internal ID | c5edb269-9061-4ff3-9790-1ae186368650 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | 1-[(1S,2S,4aR,6R,8aS)-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2,3-dihydroxypropan-1-one |
| SMILES (Canonical) | CC1CCC2C(C1)C=CC(C2(C)C(=O)C(CO)O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@]2(C)C(=O)C(CO)O)C |
| InChI | InChI=1S/C16H26O3/c1-10-4-7-13-12(8-10)6-5-11(2)16(13,3)15(19)14(18)9-17/h5-6,10-14,17-18H,4,7-9H2,1-3H3/t10-,11+,12+,13+,14?,16+/m1/s1 |
| InChI Key | DVHGMKCUXINIRR-DSDJHQIASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26O3 |
| Molecular Weight | 266.38 g/mol |
| Exact Mass | 266.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| RefChem:173322 |
| SCHEMBL30140468 |
| CHEBI:215250 |
| 1-[(1S,2S,4aR,6R,8aS)-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2,3-dihydroxypropan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6477 | 64.77% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6437 | 64.37% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7631 | 76.31% |
| BSEP inhibitior | - | 0.9017 | 90.17% |
| P-glycoprotein inhibitior | - | 0.9433 | 94.33% |
| P-glycoprotein substrate | - | 0.7889 | 78.89% |
| CYP3A4 substrate | + | 0.6062 | 60.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8163 | 81.63% |
| CYP3A4 inhibition | - | 0.7125 | 71.25% |
| CYP2C9 inhibition | - | 0.8347 | 83.47% |
| CYP2C19 inhibition | - | 0.8685 | 86.85% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.6602 | 66.02% |
| CYP2C8 inhibition | - | 0.8849 | 88.49% |
| CYP inhibitory promiscuity | - | 0.9120 | 91.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6802 | 68.02% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9507 | 95.07% |
| Skin irritation | - | 0.6827 | 68.27% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5527 | 55.27% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5169 | 51.69% |
| skin sensitisation | - | 0.7282 | 72.82% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6582 | 65.82% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | - | 0.6682 | 66.82% |
| Androgen receptor binding | - | 0.5666 | 56.66% |
| Thyroid receptor binding | - | 0.4916 | 49.16% |
| Glucocorticoid receptor binding | - | 0.4774 | 47.74% |
| Aromatase binding | - | 0.6232 | 62.32% |
| PPAR gamma | - | 0.8404 | 84.04% |
| Honey bee toxicity | - | 0.8606 | 86.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9419 | 94.19% |
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 | 98.44% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.79% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.25% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.36% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.70% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.31% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.16% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.30% | 94.45% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.47% | 98.46% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.29% | 96.95% |
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 | 9970169 |
| LOTUS | LTS0018515 |
| wikiData | Q104990124 |