35-O-beta-3,5-anhydrogalacturonopyranosylbacteriohopanetetrol 2beta-methyl
| Internal ID | fe84c9cf-4854-425a-a41a-f566a6ef87ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids |
| IUPAC Name | 3-[(7S)-7-[(5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctoxy]-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H70O9/c1-22-19-38(3,4)28-15-18-42(8)30(40(28,6)20-22)12-11-29-39(5)16-13-24(25(39)14-17-41(29,42)7)23(2)9-10-26(43)31(45)27(44)21-49-37-33(47)34-32(46)35(51-37)36(48)50-34/h22-35,37,43-47H,9-21H2,1-8H3/t22-,23+,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37?,39+,40+,41-,42-/m1/s1 |
| InChI Key | LZFNRZGVNTWMJB-IUJMXDINSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H70O9 |
| Molecular Weight | 719.00 g/mol |
| Exact Mass | 718.50198381 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7671 | 76.71% |
| Caco-2 | - | 0.8740 | 87.40% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7703 | 77.03% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6262 | 62.62% |
| P-glycoprotein inhibitior | + | 0.7321 | 73.21% |
| P-glycoprotein substrate | + | 0.5341 | 53.41% |
| CYP3A4 substrate | + | 0.7246 | 72.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.9057 | 90.57% |
| CYP2C9 inhibition | - | 0.8268 | 82.68% |
| CYP2C19 inhibition | - | 0.8792 | 87.92% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.9011 | 90.11% |
| CYP2C8 inhibition | + | 0.4873 | 48.73% |
| CYP inhibitory promiscuity | - | 0.9597 | 95.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6679 | 66.79% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9131 | 91.31% |
| Skin irritation | - | 0.6216 | 62.16% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.7319 | 73.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9126 | 91.26% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6926 | 69.26% |
| Acute Oral Toxicity (c) | I | 0.5359 | 53.59% |
| Estrogen receptor binding | + | 0.7587 | 75.87% |
| Androgen receptor binding | + | 0.7568 | 75.68% |
| Thyroid receptor binding | - | 0.6288 | 62.88% |
| Glucocorticoid receptor binding | + | 0.6141 | 61.41% |
| Aromatase binding | + | 0.6694 | 66.94% |
| PPAR gamma | + | 0.6911 | 69.11% |
| Honey bee toxicity | - | 0.6864 | 68.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9419 | 94.19% |
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 | 99.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.06% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.07% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.72% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.42% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.39% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.94% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.83% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.04% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.09% | 94.75% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.49% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.77% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.52% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.20% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.65% | 98.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.59% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583544 |
| LOTUS | LTS0210558 |
| wikiData | Q75063769 |