(4As,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one
| Internal ID | 42bc5579-1e5d-4284-a483-51c41197954d |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (4aS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-6-18(4)10-11-20(23)13(12-18)14(21)15(22)16-17(2,3)8-7-9-19(16,20)5/h6,12,22-23H,1,7-11H2,2-5H3/t18-,19-,20?/m0/s1 |
| InChI Key | UUOWQGQDPSMWOB-NFBCFJMWSA-N |
| Popularity | 2 references 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 | 4.10 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:69500 |
| CHEBI:206530 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.7915 | 79.15% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7922 | 79.22% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.8320 | 83.20% |
| OATP1B3 inhibitior | + | 0.9146 | 91.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7201 | 72.01% |
| P-glycoprotein inhibitior | - | 0.8999 | 89.99% |
| P-glycoprotein substrate | - | 0.8967 | 89.67% |
| CYP3A4 substrate | + | 0.5456 | 54.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.8016 | 80.16% |
| CYP2C9 inhibition | - | 0.8088 | 80.88% |
| CYP2C19 inhibition | - | 0.6793 | 67.93% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.8401 | 84.01% |
| CYP2C8 inhibition | - | 0.8417 | 84.17% |
| CYP inhibitory promiscuity | - | 0.9042 | 90.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5572 | 55.72% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7541 | 75.41% |
| Skin irritation | + | 0.5812 | 58.12% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5112 | 51.12% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6915 | 69.15% |
| skin sensitisation | - | 0.6020 | 60.20% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5106 | 51.06% |
| Acute Oral Toxicity (c) | I | 0.4921 | 49.21% |
| Estrogen receptor binding | + | 0.5707 | 57.07% |
| Androgen receptor binding | + | 0.6698 | 66.98% |
| Thyroid receptor binding | + | 0.6212 | 62.12% |
| Glucocorticoid receptor binding | + | 0.6665 | 66.65% |
| Aromatase binding | + | 0.6456 | 64.56% |
| PPAR gamma | + | 0.6496 | 64.96% |
| Honey bee toxicity | - | 0.8145 | 81.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 98.60% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.07% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.81% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.53% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.57% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.26% | 100.00% |
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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| There are no matching plants. |
| PubChem | 139586817 |
| LOTUS | LTS0060904 |
| wikiData | Q105279504 |