35-O-ss-3,5-anhydro-galacturonopyranosyl
| Internal ID | 8353e2d5-d09d-483a-80a9-31915a6b838a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids |
| IUPAC Name | 3-[7-(5a,5b,8,8,11a,13b-hexamethyl-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) | CC(CCC(C(C(COC1C(C2C(C(O1)C(=O)O2)O)O)O)O)O)C3CCC4(C3CCC5(C4CCC6C5(CCC7C6(CCCC7(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(CCC(C(C(COC1C(C2C(C(O1)C(=O)O2)O)O)O)O)O)C3CCC4(C3CCC5(C4CCC6C5(CCC7C6(CCCC7(C)C)C)C)C)C |
| InChI | InChI=1S/C41H68O9/c1-22(9-10-25(42)30(44)26(43)21-48-36-32(46)33-31(45)34(50-36)35(47)49-33)23-13-18-38(4)24(23)14-19-40(6)28(38)11-12-29-39(5)17-8-16-37(2,3)27(39)15-20-41(29,40)7/h22-34,36,42-46H,8-21H2,1-7H3 |
| InChI Key | OFHDLUANDOUFNS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H68O9 |
| Molecular Weight | 705.00 g/mol |
| Exact Mass | 704.48633374 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 5.37 |
| 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 | - | 0.8749 | 87.49% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7703 | 77.03% |
| OATP2B1 inhibitior | - | 0.5877 | 58.77% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6967 | 69.67% |
| P-glycoprotein inhibitior | + | 0.7238 | 72.38% |
| P-glycoprotein substrate | - | 0.5684 | 56.84% |
| CYP3A4 substrate | + | 0.7149 | 71.49% |
| 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 | + | 0.4945 | 49.45% |
| 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 | - | 0.9147 | 91.47% |
| Skin irritation | - | 0.6216 | 62.16% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.7719 | 77.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6799 | 67.99% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9126 | 91.26% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8115 | 81.15% |
| Acute Oral Toxicity (c) | I | 0.5359 | 53.59% |
| Estrogen receptor binding | + | 0.7506 | 75.06% |
| Androgen receptor binding | + | 0.7521 | 75.21% |
| Thyroid receptor binding | - | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.6104 | 61.04% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | + | 0.6823 | 68.23% |
| Honey bee toxicity | - | 0.7091 | 70.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 98.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.95% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.24% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.09% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.58% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.00% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.51% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.52% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.81% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.36% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.48% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.75% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.71% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.88% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.88% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.46% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73836309 |
| LOTUS | LTS0207377 |
| wikiData | Q104193320 |