Microporenic acid B
| Internal ID | d7f72f26-c865-4992-96d6-ef0c279f76ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O7/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-34-25(27(31)32)23(26(29)30)18-24(28)33-6/h10,12,14,16,23,25H,7-9,11,13,15,17-18H2,1-6H3,(H,29,30)(H,31,32)/b20-12+,21-14+,22-16+/t23-,25+/m0/s1 |
| InChI Key | ZBDVBGZCDFAFSD-WUHCIOOHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H42O7 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| CHEMBL4294101 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9116 | 91.16% |
| Caco-2 | - | 0.7176 | 71.76% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8397 | 83.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9127 | 91.27% |
| P-glycoprotein inhibitior | + | 0.8062 | 80.62% |
| P-glycoprotein substrate | - | 0.8260 | 82.60% |
| CYP3A4 substrate | + | 0.5234 | 52.34% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.7736 | 77.36% |
| CYP2C9 inhibition | - | 0.7658 | 76.58% |
| CYP2C19 inhibition | - | 0.8380 | 83.80% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.7734 | 77.34% |
| CYP2C8 inhibition | - | 0.8282 | 82.82% |
| CYP inhibitory promiscuity | - | 0.9055 | 90.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6923 | 69.23% |
| Carcinogenicity (trinary) | Non-required | 0.6678 | 66.78% |
| Eye corrosion | - | 0.9470 | 94.70% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.7805 | 78.05% |
| Skin corrosion | - | 0.9904 | 99.04% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5387 | 53.87% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8044 | 80.44% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7941 | 79.41% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7137 | 71.37% |
| Acute Oral Toxicity (c) | IV | 0.5978 | 59.78% |
| Estrogen receptor binding | + | 0.6022 | 60.22% |
| Androgen receptor binding | - | 0.5227 | 52.27% |
| Thyroid receptor binding | + | 0.5846 | 58.46% |
| Glucocorticoid receptor binding | + | 0.6321 | 63.21% |
| Aromatase binding | - | 0.5091 | 50.91% |
| PPAR gamma | + | 0.6213 | 62.13% |
| Honey bee toxicity | - | 0.8486 | 84.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9618 | 96.18% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.57% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.56% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 87.03% | 91.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.03% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.92% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.25% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.24% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.87% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589918 |
| LOTUS | LTS0220385 |
| wikiData | Q105370526 |