Oxaloterpin B
| Internal ID | 79028e4d-932e-4d88-a580-7d0b79b07390 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R,4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] N-(2-hydroxyethylcarbamoyl)carbamate |
| SMILES (Canonical) | CC1(C2CCC3CC(CC=C3C2(CCC1OC(=O)NC(=O)NCCO)C)(C)C=C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H](C([C@H]1CC[C@@H]3C2=CC[C@](C3)(C)C=C)(C)C)OC(=O)NC(=O)NCCO |
| InChI | InChI=1S/C24H38N2O4/c1-6-23(4)11-9-17-16(15-23)7-8-18-22(2,3)19(10-12-24(17,18)5)30-21(29)26-20(28)25-13-14-27/h6,9,16,18-19,27H,1,7-8,10-15H2,2-5H3,(H2,25,26,28,29)/t16-,18+,19+,23-,24-/m0/s1 |
| InChI Key | DEUAMKIXCAXPMV-LQBJFXQCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H38N2O4 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.28315770 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | - | 0.6976 | 69.76% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8319 | 83.19% |
| OATP2B1 inhibitior | - | 0.7214 | 72.14% |
| OATP1B1 inhibitior | + | 0.8750 | 87.50% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8026 | 80.26% |
| BSEP inhibitior | + | 0.8079 | 80.79% |
| P-glycoprotein inhibitior | - | 0.4301 | 43.01% |
| P-glycoprotein substrate | - | 0.6023 | 60.23% |
| CYP3A4 substrate | + | 0.6566 | 65.66% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| CYP3A4 inhibition | - | 0.5273 | 52.73% |
| CYP2C9 inhibition | - | 0.7755 | 77.55% |
| CYP2C19 inhibition | - | 0.7376 | 73.76% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | - | 0.7637 | 76.37% |
| CYP2C8 inhibition | + | 0.5906 | 59.06% |
| CYP inhibitory promiscuity | - | 0.6484 | 64.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5543 | 55.43% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | - | 0.7494 | 74.94% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4140 | 41.40% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5885 | 58.85% |
| skin sensitisation | - | 0.8098 | 80.98% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6552 | 65.52% |
| Acute Oral Toxicity (c) | III | 0.6087 | 60.87% |
| Estrogen receptor binding | + | 0.8146 | 81.46% |
| Androgen receptor binding | + | 0.5881 | 58.81% |
| Thyroid receptor binding | + | 0.6662 | 66.62% |
| Glucocorticoid receptor binding | + | 0.8079 | 80.79% |
| Aromatase binding | + | 0.7427 | 74.27% |
| PPAR gamma | + | 0.6309 | 63.09% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 98.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.92% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.99% | 83.82% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.79% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.64% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.27% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.17% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.76% | 90.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.08% | 91.24% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.90% | 89.67% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.54% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.19% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.99% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.43% | 80.00% |
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 | 24179107 |
| LOTUS | LTS0108273 |
| wikiData | Q75062760 |