18-Nor-4,15-dihydroxyabieta-8,11,13-trien-7-one
| Internal ID | 7def547e-6f48-4a1d-83a1-008685d114a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,4aS,10aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| SMILES (Canonical) | CC12CCCC(C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)O |
| SMILES (Isomeric) | C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)O |
| InChI | InChI=1S/C19H26O3/c1-17(2,21)12-6-7-14-13(10-12)15(20)11-16-18(14,3)8-5-9-19(16,4)22/h6-7,10,16,21-22H,5,8-9,11H2,1-4H3/t16-,18-,19-/m1/s1 |
| InChI Key | SGCHZBKQDFNHSL-BHIYHBOVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H26O3 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 213329-46-5 |
| HY-N1607 |
| AKOS032961711 |
| CS-0017268 |
| 4,15-Dihydroxy-18-norabieta-8,11,13-triene-7-one |
| (1R,4aS,10aR)-1-hydroxy-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| 9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-1-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, (1R,4aS,10aR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8128 | 81.28% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8655 | 86.55% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9681 | 96.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6192 | 61.92% |
| P-glycoprotein inhibitior | - | 0.9004 | 90.04% |
| P-glycoprotein substrate | - | 0.8040 | 80.40% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7968 | 79.68% |
| CYP3A4 inhibition | - | 0.7859 | 78.59% |
| CYP2C9 inhibition | - | 0.7918 | 79.18% |
| CYP2C19 inhibition | - | 0.8834 | 88.34% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.5558 | 55.58% |
| CYP2C8 inhibition | - | 0.6198 | 61.98% |
| CYP inhibitory promiscuity | - | 0.9295 | 92.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8410 | 84.10% |
| Skin irritation | - | 0.5711 | 57.11% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6878 | 68.78% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5255 | 52.55% |
| skin sensitisation | - | 0.7044 | 70.44% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6564 | 65.64% |
| Acute Oral Toxicity (c) | III | 0.8324 | 83.24% |
| Estrogen receptor binding | + | 0.5714 | 57.14% |
| Androgen receptor binding | + | 0.5733 | 57.33% |
| Thyroid receptor binding | + | 0.7141 | 71.41% |
| Glucocorticoid receptor binding | + | 0.7213 | 72.13% |
| Aromatase binding | + | 0.6457 | 64.57% |
| PPAR gamma | + | 0.7681 | 76.81% |
| Honey bee toxicity | - | 0.8980 | 89.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 97.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.34% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.51% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.42% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.39% | 91.49% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.24% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.65% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.02% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.16% | 92.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.77% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.64% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.89% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.82% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.26% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.31% | 98.00% |
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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| PubChem | 3009629 |
| NPASS | NPC141838 |
| LOTUS | LTS0140206 |
| wikiData | Q105252226 |