Flamvelutpenoid C
| Internal ID | 6e68f007-4189-49a8-848c-8878ede9e5e5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6S)-6-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-13(2)7-5-8-14(13,3)11-6-9-15(4,17)12(16)10-11/h10,17H,5-9H2,1-4H3/t14-,15+/m1/s1 |
| InChI Key | XRBCPARPBGDOTM-CABCVRRESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| RefChem:140587 |
| CHEBI:203627 |
| (6S)-6-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9695 | 96.95% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8161 | 81.61% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9103 | 91.03% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7469 | 74.69% |
| P-glycoprotein inhibitior | - | 0.9457 | 94.57% |
| P-glycoprotein substrate | - | 0.9290 | 92.90% |
| CYP3A4 substrate | - | 0.5052 | 50.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8884 | 88.84% |
| CYP3A4 inhibition | - | 0.9177 | 91.77% |
| CYP2C9 inhibition | - | 0.9158 | 91.58% |
| CYP2C19 inhibition | - | 0.8860 | 88.60% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.9732 | 97.32% |
| CYP inhibitory promiscuity | - | 0.9169 | 91.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.5595 | 55.95% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | + | 0.6225 | 62.25% |
| Skin irritation | + | 0.6724 | 67.24% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7376 | 73.76% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6982 | 69.82% |
| skin sensitisation | + | 0.6559 | 65.59% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6257 | 62.57% |
| Acute Oral Toxicity (c) | III | 0.6022 | 60.22% |
| Estrogen receptor binding | - | 0.6261 | 62.61% |
| Androgen receptor binding | + | 0.6136 | 61.36% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5111 | 51.11% |
| Aromatase binding | - | 0.7339 | 73.39% |
| PPAR gamma | - | 0.7981 | 79.81% |
| Honey bee toxicity | - | 0.9562 | 95.62% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.37% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.10% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.81% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.96% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.04% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.35% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 57327792 |
| LOTUS | LTS0161314 |
| wikiData | Q77379437 |