3beta-Acetoxyfern-9(11)-en-19beta-ol
| Internal ID | 48603263-8a4d-43c0-8b37-a9d4812ef435 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-1-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O3/c1-19(2)23-18-24(34)27-30(23,7)16-17-31(8)22-10-11-25-28(4,5)26(35-20(3)33)13-14-29(25,6)21(22)12-15-32(27,31)9/h12,19,22-27,34H,10-11,13-18H2,1-9H3/t22-,23+,24-,25-,26-,27+,29+,30+,31+,32-/m0/s1 |
| InChI Key | ZFDHHJKYPBEVIK-WPVCIHFHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H52O3 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.6086 | 60.86% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8170 | 81.70% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.8124 | 81.24% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6159 | 61.59% |
| P-glycoprotein inhibitior | - | 0.4804 | 48.04% |
| P-glycoprotein substrate | - | 0.6820 | 68.20% |
| CYP3A4 substrate | + | 0.6811 | 68.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8805 | 88.05% |
| CYP2C9 inhibition | - | 0.8275 | 82.75% |
| CYP2C19 inhibition | - | 0.7385 | 73.85% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.8204 | 82.04% |
| CYP2C8 inhibition | - | 0.5951 | 59.51% |
| CYP inhibitory promiscuity | - | 0.8577 | 85.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5386 | 53.86% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9421 | 94.21% |
| Skin irritation | + | 0.7314 | 73.14% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7046 | 70.46% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6459 | 64.59% |
| skin sensitisation | - | 0.5861 | 58.61% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8355 | 83.55% |
| Acute Oral Toxicity (c) | III | 0.7818 | 78.18% |
| Estrogen receptor binding | + | 0.7555 | 75.55% |
| Androgen receptor binding | + | 0.7301 | 73.01% |
| Thyroid receptor binding | + | 0.5653 | 56.53% |
| Glucocorticoid receptor binding | + | 0.7669 | 76.69% |
| Aromatase binding | + | 0.6940 | 69.40% |
| PPAR gamma | + | 0.6518 | 65.18% |
| Honey bee toxicity | - | 0.6806 | 68.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.80% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.60% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.40% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.03% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.63% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.61% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.76% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.43% | 94.08% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.37% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.91% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.65% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.22% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.93% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.42% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.77% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.18% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.08% | 85.31% |
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 | 21601592 |
| LOTUS | LTS0142676 |
| wikiData | Q75055351 |