Capnell-9(12)-ene-8beta,10alpha-diol
| Internal ID | f2e545b6-4a78-441b-8472-59ead5b802b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | (3aS,3bR,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3b,5-diol |
| SMILES (Canonical) | CC1(CCC2(C1C3(C(C2)CC(C3=C)O)O)C)C |
| SMILES (Isomeric) | C[C@@]12CCC([C@@H]1[C@@]3([C@H](C2)C[C@@H](C3=C)O)O)(C)C |
| InChI | InChI=1S/C15H24O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10-12,16-17H,1,5-8H2,2-4H3/t10-,11-,12-,14-,15+/m0/s1 |
| InChI Key | NGFSLNSVVNJTOK-ZCRGAIPPSA-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) | 40.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| capnellene-8b,10a-diol |
| CHEMBL457283 |
| CHEBI:188184 |
| LMPR0103720001 |
| (3aS,3bR,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3b,5-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.5865 | 58.65% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6107 | 61.07% |
| OATP2B1 inhibitior | - | 0.8464 | 84.64% |
| OATP1B1 inhibitior | + | 0.9358 | 93.58% |
| OATP1B3 inhibitior | + | 0.8199 | 81.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | - | 0.9301 | 93.01% |
| P-glycoprotein substrate | - | 0.8190 | 81.90% |
| CYP3A4 substrate | + | 0.5251 | 52.51% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.7476 | 74.76% |
| CYP3A4 inhibition | - | 0.8860 | 88.60% |
| CYP2C9 inhibition | - | 0.7956 | 79.56% |
| CYP2C19 inhibition | - | 0.7464 | 74.64% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.6291 | 62.91% |
| CYP2C8 inhibition | - | 0.9206 | 92.06% |
| CYP inhibitory promiscuity | - | 0.8087 | 80.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5621 | 56.21% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | + | 0.6892 | 68.92% |
| Skin irritation | + | 0.5893 | 58.93% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6250 | 62.50% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.5432 | 54.32% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6375 | 63.75% |
| Acute Oral Toxicity (c) | I | 0.5927 | 59.27% |
| Estrogen receptor binding | - | 0.5787 | 57.87% |
| Androgen receptor binding | - | 0.5544 | 55.44% |
| Thyroid receptor binding | - | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | - | 0.5810 | 58.10% |
| Aromatase binding | - | 0.5805 | 58.05% |
| PPAR gamma | - | 0.6982 | 69.82% |
| Honey bee toxicity | - | 0.8927 | 89.27% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9644 | 96.44% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.52% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.34% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.34% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.59% | 95.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.92% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.31% | 93.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.83% | 95.38% |
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 | 14060597 |
| LOTUS | LTS0010942 |
| wikiData | Q76423560 |