Officimalonic acid G
| Internal ID | 332dfc69-ee8f-4c72-9004-3681d2f9c6f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O8/c1-19(16-25(36)20(2)21(3)31(40)41)22-12-15-34(7)23-10-11-26-32(4,5)28(43-30(39)18-29(38)42-9)13-14-33(26,6)24(23)17-27(37)35(22,34)8/h19,21-22,26-28,37H,2,10-18H2,1,3-9H3,(H,40,41)/t19-,21+,22-,26+,27-,28-,33-,34+,35+/m1/s1 |
| InChI Key | MXKWCAVFPDCSMF-QNVFLVPBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H52O8 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.8237 | 82.37% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8019 | 80.19% |
| OATP2B1 inhibitior | - | 0.5662 | 56.62% |
| OATP1B1 inhibitior | + | 0.7739 | 77.39% |
| OATP1B3 inhibitior | - | 0.4184 | 41.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7013 | 70.13% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.5484 | 54.84% |
| CYP3A4 substrate | + | 0.6982 | 69.82% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | - | 0.6946 | 69.46% |
| CYP2C9 inhibition | - | 0.8153 | 81.53% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | - | 0.7656 | 76.56% |
| CYP2C8 inhibition | + | 0.5815 | 58.15% |
| CYP inhibitory promiscuity | - | 0.8749 | 87.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6729 | 67.29% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | + | 0.6187 | 61.87% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4406 | 44.06% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7952 | 79.52% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6198 | 61.98% |
| Acute Oral Toxicity (c) | I | 0.7195 | 71.95% |
| Estrogen receptor binding | + | 0.6710 | 67.10% |
| Androgen receptor binding | + | 0.7476 | 74.76% |
| Thyroid receptor binding | - | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | + | 0.7721 | 77.21% |
| Aromatase binding | + | 0.7839 | 78.39% |
| PPAR gamma | + | 0.6455 | 64.55% |
| Honey bee toxicity | - | 0.7239 | 72.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 98.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.58% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.58% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.28% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.43% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.07% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.06% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.85% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.36% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.86% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.56% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.78% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.75% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.64% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.37% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.53% | 91.07% |
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 | 139584348 |
| LOTUS | LTS0056493 |
| wikiData | Q77310605 |