Abscisterol F
| Internal ID | 02982fdf-6366-45ab-b847-5ff565dc9caa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5S,9S,10R,13R,14R,17R)-10-(hydroxymethyl)-13-methyl-17-[(Z)-5-methyl-4-methylidenehex-1-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(=C)CC=CC1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)CO)C |
| SMILES (Isomeric) | CC(C)C(=C)C/C=C\[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)CO)C |
| InChI | InChI=1S/C27H42O2/c1-18(2)19(3)6-5-7-20-9-11-24-23-10-8-21-16-22(29)12-15-27(21,17-28)25(23)13-14-26(20,24)4/h5,7,10,18,20-22,24-25,28-29H,3,6,8-9,11-17H2,1-2,4H3/b7-5-/t20-,21-,22-,24-,25-,26+,27+/m0/s1 |
| InChI Key | MGUPDIUDFLRFKN-CZJUOIDJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.5259 | 52.59% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5299 | 52.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6135 | 61.35% |
| BSEP inhibitior | + | 0.7948 | 79.48% |
| P-glycoprotein inhibitior | - | 0.6368 | 63.68% |
| P-glycoprotein substrate | - | 0.5241 | 52.41% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 0.8001 | 80.01% |
| CYP2D6 substrate | - | 0.7448 | 74.48% |
| CYP3A4 inhibition | - | 0.8822 | 88.22% |
| CYP2C9 inhibition | - | 0.9100 | 91.00% |
| CYP2C19 inhibition | - | 0.8919 | 89.19% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.9108 | 91.08% |
| CYP2C8 inhibition | - | 0.6122 | 61.22% |
| CYP inhibitory promiscuity | - | 0.6463 | 64.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6468 | 64.68% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | - | 0.5917 | 59.17% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8601 | 86.01% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5292 | 52.92% |
| skin sensitisation | - | 0.6888 | 68.88% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4669 | 46.69% |
| Acute Oral Toxicity (c) | III | 0.7905 | 79.05% |
| Estrogen receptor binding | + | 0.8377 | 83.77% |
| Androgen receptor binding | - | 0.5233 | 52.33% |
| Thyroid receptor binding | + | 0.7162 | 71.62% |
| Glucocorticoid receptor binding | + | 0.8189 | 81.89% |
| Aromatase binding | + | 0.6005 | 60.05% |
| PPAR gamma | + | 0.6707 | 67.07% |
| Honey bee toxicity | - | 0.7569 | 75.69% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.39% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.39% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.25% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.18% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.10% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.28% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.97% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.44% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.44% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.77% | 96.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.65% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.37% | 92.62% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.37% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.54% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.80% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.44% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.44% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587790 |
| LOTUS | LTS0270979 |
| wikiData | Q77574123 |