(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one
| Internal ID | 00d5e1dd-af0a-4a1e-ac04-5343802c1191 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O4/c1-16-11-12-20-21(26(20,4)5)14-17(2)24(29)27(15-18(3)23(28)22(27)13-16)31-25(30)19-9-7-6-8-10-19/h6-10,13-14,18,20-23,28H,11-12,15H2,1-5H3/b16-13+,17-14+/t18-,20-,21+,22-,23-,27+/m0/s1 |
| InChI Key | JQVANXRIXMMSKB-LXZIDKIQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O4 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:67697 |
| Q27136170 |
| (1aR,2E,4aR,6S,7S,7aS,8E,11aS)-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,10,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.6103 | 61.03% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7941 | 79.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | - | 0.2510 | 25.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.8830 | 88.30% |
| P-glycoprotein inhibitior | + | 0.7294 | 72.94% |
| P-glycoprotein substrate | - | 0.6480 | 64.80% |
| CYP3A4 substrate | + | 0.6838 | 68.38% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7230 | 72.30% |
| CYP2C9 inhibition | - | 0.5559 | 55.59% |
| CYP2C19 inhibition | - | 0.6672 | 66.72% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | + | 0.5706 | 57.06% |
| CYP2C8 inhibition | + | 0.6432 | 64.32% |
| CYP inhibitory promiscuity | - | 0.8397 | 83.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5431 | 54.31% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | + | 0.5092 | 50.92% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.6597 | 65.97% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7098 | 70.98% |
| Acute Oral Toxicity (c) | III | 0.4728 | 47.28% |
| Estrogen receptor binding | + | 0.7123 | 71.23% |
| Androgen receptor binding | + | 0.6967 | 69.67% |
| Thyroid receptor binding | + | 0.6704 | 67.04% |
| Glucocorticoid receptor binding | + | 0.8167 | 81.67% |
| Aromatase binding | + | 0.6481 | 64.81% |
| PPAR gamma | + | 0.6913 | 69.13% |
| Honey bee toxicity | - | 0.8630 | 86.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.66% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.53% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.64% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.24% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.12% | 94.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.48% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.38% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.44% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.42% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.34% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.92% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.31% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
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compound!
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