18-Nordehydroabietan-4beta-ol
| Internal ID | dec5c2d6-485b-44c8-87d0-91731ae7e179 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol |
| SMILES (Canonical) | CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)O)C |
| SMILES (Isomeric) | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3CC2)(C)O)C |
| InChI | InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19+/m1/s1 |
| InChI Key | SOJWLJKPIIODOH-QRVBRYPASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O |
| Molecular Weight | 272.40 g/mol |
| Exact Mass | 272.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9344 | 93.44% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5996 | 59.96% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9416 | 94.16% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4516 | 45.16% |
| P-glycoprotein inhibitior | - | 0.8751 | 87.51% |
| P-glycoprotein substrate | - | 0.7102 | 71.02% |
| CYP3A4 substrate | + | 0.5301 | 53.01% |
| CYP2C9 substrate | + | 0.6532 | 65.32% |
| CYP2D6 substrate | + | 0.3555 | 35.55% |
| CYP3A4 inhibition | - | 0.8713 | 87.13% |
| CYP2C9 inhibition | - | 0.6920 | 69.20% |
| CYP2C19 inhibition | - | 0.7139 | 71.39% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | + | 0.5827 | 58.27% |
| CYP2C8 inhibition | - | 0.7615 | 76.15% |
| CYP inhibitory promiscuity | - | 0.9115 | 91.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7011 | 70.11% |
| Carcinogenicity (trinary) | Non-required | 0.6455 | 64.55% |
| Eye corrosion | - | 0.9636 | 96.36% |
| Eye irritation | - | 0.9569 | 95.69% |
| Skin irritation | + | 0.5505 | 55.05% |
| Skin corrosion | - | 0.8841 | 88.41% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7360 | 73.60% |
| Micronuclear | - | 0.9941 | 99.41% |
| Hepatotoxicity | - | 0.6330 | 63.30% |
| skin sensitisation | - | 0.5363 | 53.63% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9390 | 93.90% |
| Acute Oral Toxicity (c) | III | 0.8619 | 86.19% |
| Estrogen receptor binding | + | 0.6010 | 60.10% |
| Androgen receptor binding | + | 0.5683 | 56.83% |
| Thyroid receptor binding | + | 0.7525 | 75.25% |
| Glucocorticoid receptor binding | - | 0.4866 | 48.66% |
| Aromatase binding | - | 0.5512 | 55.12% |
| PPAR gamma | + | 0.7524 | 75.24% |
| Honey bee toxicity | - | 0.9063 | 90.63% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 | 98.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.01% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.89% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.49% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.27% | 89.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.79% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.76% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.47% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.34% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.03% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.97% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.89% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.71% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.51% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.37% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.81% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.58% | 90.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.42% | 95.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.31% | 93.89% |
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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| PubChem | 26183496 |
| NPASS | NPC93829 |
| LOTUS | LTS0172488 |
| wikiData | Q105256974 |