18-Nordehydroabiet-4(19)-ene
| Internal ID | 7a7af10b-d15a-436e-abff-77b51ffdb3e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aS,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene |
| SMILES (Canonical) | CC(C)C1=CC2=C(C=C1)C3(CCCC(=C)C3CC2)C |
| SMILES (Isomeric) | CC(C)C1=CC2=C(C=C1)[C@]3(CCCC(=C)[C@@H]3CC2)C |
| InChI | InChI=1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3/t17-,19-/m0/s1 |
| InChI Key | ZPQHNIHJSIZREW-HKUYNNGSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H26 |
| Molecular Weight | 254.40 g/mol |
| Exact Mass | 254.203450829 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 18-Nordehydroabiet-4(19)-ene |
| DTXSID101120151 |
| (4aS,10aS)-1,2,3,4,4a,9,10,10a-Octahydro-4a-methyl-1-methylene-7-(1-methylethyl)phenanthrene |
| 23963-75-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9433 | 94.33% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5510 | 55.10% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.8869 | 88.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6576 | 65.76% |
| P-glycoprotein inhibitior | - | 0.8385 | 83.85% |
| P-glycoprotein substrate | - | 0.6073 | 60.73% |
| CYP3A4 substrate | + | 0.5149 | 51.49% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | + | 0.3473 | 34.73% |
| CYP3A4 inhibition | - | 0.7359 | 73.59% |
| CYP2C9 inhibition | - | 0.6345 | 63.45% |
| CYP2C19 inhibition | + | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.8201 | 82.01% |
| CYP1A2 inhibition | - | 0.6855 | 68.55% |
| CYP2C8 inhibition | - | 0.8674 | 86.74% |
| CYP inhibitory promiscuity | + | 0.5700 | 57.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4941 | 49.41% |
| Eye corrosion | - | 0.9531 | 95.31% |
| Eye irritation | - | 0.9502 | 95.02% |
| Skin irritation | - | 0.6240 | 62.40% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8862 | 88.62% |
| Micronuclear | - | 0.9841 | 98.41% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.7274 | 72.74% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9148 | 91.48% |
| Acute Oral Toxicity (c) | III | 0.7437 | 74.37% |
| Estrogen receptor binding | - | 0.5360 | 53.60% |
| Androgen receptor binding | + | 0.6362 | 63.62% |
| Thyroid receptor binding | + | 0.7767 | 77.67% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5881 | 58.81% |
| PPAR gamma | + | 0.7069 | 70.69% |
| Honey bee toxicity | - | 0.8182 | 81.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.70% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.61% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.89% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.89% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.80% | 99.18% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.77% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.22% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.16% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.05% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.05% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.82% | 98.10% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.54% | 91.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.93% | 83.82% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.82% | 94.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.63% | 95.93% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.61% | 93.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.89% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.23% | 85.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.12% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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