Rhopaloic acid B
| Internal ID | 0e3cd5be-ad73-4b96-b54c-f15906cf3beb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2R,5R)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC1CCC(OC1)C(=C)C(=O)O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CC[C@@H]1CC[C@@H](OC1)C(=C)C(=O)O)/C)/C)C |
| InChI | InChI=1S/C24H38O3/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-22-15-16-23(27-17-22)21(5)24(25)26/h9,11,13,22-23H,5-8,10,12,14-17H2,1-4H3,(H,25,26)/b19-11+,20-13+/t22-,23-/m1/s1 |
| InChI Key | IFDPWHHQIPWEFF-FFLICMDGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H38O3 |
| Molecular Weight | 374.60 g/mol |
| Exact Mass | 374.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 2-[(2R,5R)-5-[(3E,7E)-4,8,12-Trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | + | 0.6449 | 64.49% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7103 | 71.03% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7838 | 78.38% |
| P-glycoprotein inhibitior | - | 0.4713 | 47.13% |
| P-glycoprotein substrate | - | 0.7912 | 79.12% |
| CYP3A4 substrate | + | 0.5525 | 55.25% |
| CYP2C9 substrate | + | 0.6257 | 62.57% |
| CYP2D6 substrate | - | 0.8985 | 89.85% |
| CYP3A4 inhibition | - | 0.6213 | 62.13% |
| CYP2C9 inhibition | - | 0.7137 | 71.37% |
| CYP2C19 inhibition | - | 0.6470 | 64.70% |
| CYP2D6 inhibition | - | 0.9059 | 90.59% |
| CYP1A2 inhibition | - | 0.6222 | 62.22% |
| CYP2C8 inhibition | - | 0.8192 | 81.92% |
| CYP inhibitory promiscuity | - | 0.8562 | 85.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6438 | 64.38% |
| Eye corrosion | - | 0.9270 | 92.70% |
| Eye irritation | - | 0.7939 | 79.39% |
| Skin irritation | - | 0.5940 | 59.40% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6234 | 62.34% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6441 | 64.41% |
| skin sensitisation | - | 0.5901 | 59.01% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7075 | 70.75% |
| Acute Oral Toxicity (c) | III | 0.7155 | 71.55% |
| Estrogen receptor binding | + | 0.6135 | 61.35% |
| Androgen receptor binding | - | 0.7052 | 70.52% |
| Thyroid receptor binding | + | 0.5941 | 59.41% |
| Glucocorticoid receptor binding | + | 0.6939 | 69.39% |
| Aromatase binding | - | 0.4937 | 49.37% |
| PPAR gamma | + | 0.7121 | 71.21% |
| Honey bee toxicity | - | 0.8458 | 84.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.49% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.85% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.63% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.25% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.94% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.55% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.00% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.35% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.21% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.20% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.08% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10474566 |
| LOTUS | LTS0251113 |
| wikiData | Q105112097 |