7Beta,9Alpha-Dihydroxypimara-8(14),15-Diene
| Internal ID | 2cb4c562-d459-441c-98e6-354918a43b99 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (2R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthrene-4a,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m0/s1 |
| InChI Key | ZGGQYGIKHFZLQI-CZKCSJLSSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (2R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthrene-4a,10-diol |
| RefChem:106639 |
| CHEMBL2017494 |
| CHEBI:200073 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.7503 | 75.03% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4692 | 46.92% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.8734 | 87.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7289 | 72.89% |
| P-glycoprotein inhibitior | - | 0.8781 | 87.81% |
| P-glycoprotein substrate | - | 0.8666 | 86.66% |
| CYP3A4 substrate | + | 0.5718 | 57.18% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8421 | 84.21% |
| CYP2C9 inhibition | - | 0.8005 | 80.05% |
| CYP2C19 inhibition | - | 0.6467 | 64.67% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.7923 | 79.23% |
| CYP2C8 inhibition | - | 0.6442 | 64.42% |
| CYP inhibitory promiscuity | - | 0.7537 | 75.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5803 | 58.03% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | + | 0.4895 | 48.95% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4365 | 43.65% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5970 | 59.70% |
| skin sensitisation | - | 0.5482 | 54.82% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8452 | 84.52% |
| Acute Oral Toxicity (c) | I | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.6092 | 60.92% |
| Androgen receptor binding | + | 0.6408 | 64.08% |
| Thyroid receptor binding | + | 0.6220 | 62.20% |
| Glucocorticoid receptor binding | + | 0.7341 | 73.41% |
| Aromatase binding | + | 0.5693 | 56.93% |
| PPAR gamma | - | 0.5105 | 51.05% |
| Honey bee toxicity | - | 0.8248 | 82.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 94.63% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.85% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.94% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.17% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.64% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.45% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.74% | 99.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.61% | 90.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.33% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.24% | 92.94% |
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 | 70695903 |
| LOTUS | LTS0245990 |
| wikiData | Q75069092 |