CID 139587466
| Internal ID | becf7f2a-b7da-4e34-a82c-aa0a35fbb300 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid |
| SMILES (Canonical) | CC1CCC2C1CC3(CC=C(C3CC=C2C(=O)O)C(C)C(C(C=C(C)C(=O)O)O)O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]/2[C@@H]1C[C@@]3(CC=C([C@H]3C/C=C2/C(=O)O)[C@@H](C)[C@H](C(/C=C(\C)/C(=O)O)O)O)C |
| InChI | InChI=1S/C25H36O6/c1-13-5-6-17-18(24(30)31)7-8-20-16(9-10-25(20,4)12-19(13)17)15(3)22(27)21(26)11-14(2)23(28)29/h7,9,11,13,15,17,19-22,26-27H,5-6,8,10,12H2,1-4H3,(H,28,29)(H,30,31)/b14-11+,18-7+/t13-,15-,17-,19-,20-,21?,22-,25+/m1/s1 |
| InChI Key | XHFDLHDZJBWKEA-OPPJUPODSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9466 | 94.66% |
| Caco-2 | - | 0.6807 | 68.07% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6510 | 65.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7271 | 72.71% |
| BSEP inhibitior | + | 0.7102 | 71.02% |
| P-glycoprotein inhibitior | - | 0.5561 | 55.61% |
| P-glycoprotein substrate | - | 0.5588 | 55.88% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.9009 | 90.09% |
| CYP3A4 inhibition | - | 0.8671 | 86.71% |
| CYP2C9 inhibition | - | 0.7360 | 73.60% |
| CYP2C19 inhibition | - | 0.8479 | 84.79% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.5525 | 55.25% |
| CYP2C8 inhibition | + | 0.4556 | 45.56% |
| CYP inhibitory promiscuity | - | 0.9461 | 94.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6270 | 62.70% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6916 | 69.16% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5301 | 53.01% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6548 | 65.48% |
| Acute Oral Toxicity (c) | III | 0.5970 | 59.70% |
| Estrogen receptor binding | + | 0.8340 | 83.40% |
| Androgen receptor binding | + | 0.6163 | 61.63% |
| Thyroid receptor binding | + | 0.5878 | 58.78% |
| Glucocorticoid receptor binding | + | 0.7976 | 79.76% |
| Aromatase binding | + | 0.5549 | 55.49% |
| PPAR gamma | - | 0.5167 | 51.67% |
| Honey bee toxicity | - | 0.7624 | 76.24% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6752 | 67.52% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 97.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.53% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.59% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.84% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.25% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.99% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.72% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.18% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.59% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.03% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.29% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587466 |
| LOTUS | LTS0100892 |
| wikiData | Q77566638 |