Irumanolide II
| Internal ID | 15a5e32f-d5dc-4e7e-875f-7aa34516b8c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,5R,6R,7R,8S,9Z,11S,15E,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one |
| SMILES (Canonical) | CCC(=O)C(C)C(C(C)CC(C)C1C(C(C(C=CC(CCCC=C(C2C(=CCC(O2)(CC(=O)O1)O)C)C)O)C)O)C)O |
| SMILES (Isomeric) | CCC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@H](C)[C@@H]1[C@@H]([C@@H]([C@H](/C=C\[C@H](CCC/C=C(/[C@@H]2C(=CC[C@](O2)(CC(=O)O1)O)C)\C)O)C)O)C)O |
| InChI | InChI=1S/C34H56O8/c1-9-28(36)25(7)31(39)23(5)18-24(6)33-26(8)30(38)20(2)14-15-27(35)13-11-10-12-21(3)32-22(4)16-17-34(40,42-32)19-29(37)41-33/h12,14-16,20,23-27,30-33,35,38-40H,9-11,13,17-19H2,1-8H3/b15-14-,21-12+/t20-,23-,24-,25-,26+,27-,30+,31+,32+,33+,34-/m0/s1 |
| InChI Key | OOJRNONYBXTOMZ-ZPILLVENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O8 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8850 | 88.50% |
| Caco-2 | - | 0.8251 | 82.51% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6965 | 69.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8116 | 81.16% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6709 | 67.09% |
| P-glycoprotein inhibitior | + | 0.7098 | 70.98% |
| P-glycoprotein substrate | + | 0.6263 | 62.63% |
| CYP3A4 substrate | + | 0.6776 | 67.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | + | 0.5364 | 53.64% |
| CYP2C9 inhibition | - | 0.9044 | 90.44% |
| CYP2C19 inhibition | - | 0.8834 | 88.34% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.9216 | 92.16% |
| CYP2C8 inhibition | + | 0.6203 | 62.03% |
| CYP inhibitory promiscuity | - | 0.9599 | 95.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9515 | 95.15% |
| Carcinogenicity (trinary) | Non-required | 0.5972 | 59.72% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9361 | 93.61% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8422 | 84.22% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6509 | 65.09% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7843 | 78.43% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7947 | 79.47% |
| Acute Oral Toxicity (c) | III | 0.4866 | 48.66% |
| Estrogen receptor binding | + | 0.7478 | 74.78% |
| Androgen receptor binding | + | 0.5803 | 58.03% |
| Thyroid receptor binding | - | 0.5674 | 56.74% |
| Glucocorticoid receptor binding | + | 0.7345 | 73.45% |
| Aromatase binding | + | 0.5786 | 57.86% |
| PPAR gamma | + | 0.6480 | 64.80% |
| Honey bee toxicity | - | 0.7117 | 71.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8878 | 88.78% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.05% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.83% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.07% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.11% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.35% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.32% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.09% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.67% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.65% | 90.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.64% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.23% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.71% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.15% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.76% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.37% | 94.80% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.30% | 96.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.92% | 92.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.77% | 95.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.73% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
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 | 139589052 |
| LOTUS | LTS0086728 |
| wikiData | Q105195406 |