15,18-Dihydroxyabieta-8,11,13-trien-7-one
| Internal ID | 79d45a52-788d-40b7-b6d1-787a65a96b1b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| SMILES (Canonical) | CC1(CCCC2(C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)C)CO |
| SMILES (Isomeric) | C[C@]1(CCC[C@]2([C@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)C)CO |
| InChI | InChI=1S/C20H28O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,17,21,23H,5,8-9,11-12H2,1-4H3/t17-,19-,20+/m0/s1 |
| InChI Key | DNAMQWAMMWRLBC-YSIASYRMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 213329-45-4 |
| (1R,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| HY-N1498 |
| AKOS032961707 |
| CS-0017043 |
| 15,18-Dihydroxyabieta-8,11,13-triene-7-one |
| (1R,4aS,10aR)-1-(hydroxymethyl)-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-(hydroxymethyl)-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, (1R,4aS,10aR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7672 | 76.72% |
| Blood Brain Barrier | + | 0.7385 | 73.85% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8967 | 89.67% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.7904 | 79.04% |
| OATP1B3 inhibitior | + | 0.8623 | 86.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5855 | 58.55% |
| BSEP inhibitior | - | 0.5517 | 55.17% |
| P-glycoprotein inhibitior | - | 0.8805 | 88.05% |
| P-glycoprotein substrate | - | 0.7336 | 73.36% |
| CYP3A4 substrate | + | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8158 | 81.58% |
| CYP3A4 inhibition | - | 0.6275 | 62.75% |
| CYP2C9 inhibition | - | 0.6152 | 61.52% |
| CYP2C19 inhibition | - | 0.7749 | 77.49% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | + | 0.5752 | 57.52% |
| CYP2C8 inhibition | + | 0.4816 | 48.16% |
| CYP inhibitory promiscuity | - | 0.8135 | 81.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6933 | 69.33% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8418 | 84.18% |
| Skin irritation | - | 0.8262 | 82.62% |
| Skin corrosion | - | 0.9807 | 98.07% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5506 | 55.06% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.7834 | 78.34% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7305 | 73.05% |
| Acute Oral Toxicity (c) | III | 0.7584 | 75.84% |
| Estrogen receptor binding | + | 0.5444 | 54.44% |
| Androgen receptor binding | + | 0.6282 | 62.82% |
| Thyroid receptor binding | + | 0.6776 | 67.76% |
| Glucocorticoid receptor binding | + | 0.7002 | 70.02% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | + | 0.7690 | 76.90% |
| Honey bee toxicity | - | 0.8592 | 85.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 | 98.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.32% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.86% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.47% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.46% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.24% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.58% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.18% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.16% | 89.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.06% | 99.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.05% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3009631 |
| NPASS | NPC214994 |
| LOTUS | LTS0181377 |
| wikiData | Q104985426 |