(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15-ol-14-one
| Internal ID | 24bfdbd0-ce52-4d75-a48c-27272e3436a3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(32-26)20-21(16(2)14-27(20,30)22(15)28)31-24(29)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,30H,11-12,14H2,1-5H3/b15-13+/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1 |
| InChI Key | DUFROUYQIBXFJS-WMBVEYRISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O5 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:67692 |
| Q27136165 |
| (1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-4a-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-2-yl benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.6002 | 60.02% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6257 | 62.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9025 | 90.25% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8068 | 80.68% |
| P-glycoprotein inhibitior | + | 0.7360 | 73.60% |
| P-glycoprotein substrate | - | 0.6685 | 66.85% |
| CYP3A4 substrate | + | 0.7172 | 71.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.5354 | 53.54% |
| CYP2C9 inhibition | - | 0.7273 | 72.73% |
| CYP2C19 inhibition | - | 0.7721 | 77.21% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.5972 | 59.72% |
| CYP2C8 inhibition | + | 0.6305 | 63.05% |
| CYP inhibitory promiscuity | - | 0.9249 | 92.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5376 | 53.76% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9510 | 95.10% |
| Skin irritation | - | 0.5142 | 51.42% |
| Skin corrosion | - | 0.8841 | 88.41% |
| Ames mutagenesis | - | 0.7924 | 79.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7220 | 72.20% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5178 | 51.78% |
| skin sensitisation | - | 0.6574 | 65.74% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6934 | 69.34% |
| Acute Oral Toxicity (c) | III | 0.4480 | 44.80% |
| Estrogen receptor binding | + | 0.8150 | 81.50% |
| Androgen receptor binding | + | 0.6486 | 64.86% |
| Thyroid receptor binding | + | 0.7366 | 73.66% |
| Glucocorticoid receptor binding | + | 0.7090 | 70.90% |
| Aromatase binding | + | 0.6777 | 67.77% |
| PPAR gamma | + | 0.6296 | 62.96% |
| Honey bee toxicity | - | 0.7674 | 76.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.16% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.95% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.55% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.66% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.57% | 90.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.44% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.57% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.43% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.93% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.61% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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