1-Hydroxybisabola-2,10-dien-4-one
| Internal ID | 4342c2cf-3875-4d69-889e-682a5370c3d2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,5R)-4-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13,15,17H,5,7,9H2,1-4H3/t11-,13+,15-/m0/s1 |
| InChI Key | YDCNFZXDPQSPKG-LNSITVRQSA-N |
| Popularity | 3 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 | 3.40 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 1213251-45-6 |
| (4R,5R)-4-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one |
| (4R,5R)-4-hydroxy-2-methyl-5-((2S)-6-methylhept-5-en-2-yl)cyclohex-2-en-1-one |
| RefChem:76022 |
| orb1683976 |
| AKOS040760886 |
| CS-0149438 |
| F94014 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8971 | 89.71% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8364 | 83.64% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7857 | 78.57% |
| P-glycoprotein inhibitior | - | 0.9121 | 91.21% |
| P-glycoprotein substrate | - | 0.8530 | 85.30% |
| CYP3A4 substrate | - | 0.5667 | 56.67% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.7108 | 71.08% |
| CYP2C9 inhibition | - | 0.8501 | 85.01% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.8870 | 88.70% |
| CYP1A2 inhibition | - | 0.7285 | 72.85% |
| CYP2C8 inhibition | - | 0.9865 | 98.65% |
| CYP inhibitory promiscuity | - | 0.7604 | 76.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | - | 0.9418 | 94.18% |
| Eye irritation | - | 0.7625 | 76.25% |
| Skin irritation | + | 0.5662 | 56.62% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4873 | 48.73% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8052 | 80.52% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6365 | 63.65% |
| Estrogen receptor binding | - | 0.8332 | 83.32% |
| Androgen receptor binding | - | 0.7519 | 75.19% |
| Thyroid receptor binding | - | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | - | 0.7204 | 72.04% |
| Aromatase binding | - | 0.9422 | 94.22% |
| PPAR gamma | - | 0.6977 | 69.77% |
| Honey bee toxicity | - | 0.8749 | 87.49% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.36% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.84% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.43% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.29% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.95% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.28% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.08% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.64% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.15% | 100.00% |
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 | 134715066 |
| LOTUS | LTS0235332 |
| wikiData | Q105346651 |