[2-[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-triacetyloxyoctoxy]-3-acetamido-4,5-diacetyloxy-1-hydroxycyclopentyl]methyl acetate
| Internal ID | e504b975-9f4b-4ca6-96b9-35d813f7fe76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids |
| IUPAC Name | [2-[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-triacetyloxyoctoxy]-3-acetamido-4,5-diacetyloxy-1-hydroxycyclopentyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H87NO15/c1-30(38-20-25-51(11)39(38)21-26-53(13)43(51)18-19-44-52(12)24-15-23-50(9,10)42(52)22-27-54(44,53)14)16-17-40(67-33(4)59)46(69-35(6)61)41(68-34(5)60)28-65-48-45(56-31(2)57)47(70-36(7)62)49(71-37(8)63)55(48,64)29-66-32(3)58/h30,38-49,64H,15-29H2,1-14H3,(H,56,57) |
| InChI Key | WGVVKZMRPIAFHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H87NO15 |
| Molecular Weight | 1002.30 g/mol |
| Exact Mass | 1001.60757107 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 7.75 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [2-[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-triacetyloxyoctoxy]-3-acetamido-4,5-diacetyloxy-1-hydroxycyclopentyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e27f8690-86f4-11ee-a318-4f910f7e2f35.jpg "2D Structure of [2-[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-triacetyloxyoctoxy]-3-acetamido-4,5-diacetyloxy-1-hydroxycyclopentyl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7381 | 73.81% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7188 | 71.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8115 | 81.15% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9771 | 97.71% |
| P-glycoprotein inhibitior | + | 0.7548 | 75.48% |
| P-glycoprotein substrate | + | 0.6759 | 67.59% |
| CYP3A4 substrate | + | 0.7334 | 73.34% |
| CYP2C9 substrate | - | 0.6179 | 61.79% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.9165 | 91.65% |
| CYP2C9 inhibition | - | 0.8456 | 84.56% |
| CYP2C19 inhibition | - | 0.7468 | 74.68% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.9053 | 90.53% |
| CYP2C8 inhibition | + | 0.6759 | 67.59% |
| CYP inhibitory promiscuity | - | 0.6483 | 64.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6392 | 63.92% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8996 | 89.96% |
| Skin irritation | - | 0.7399 | 73.99% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6891 | 68.91% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6031 | 60.31% |
| skin sensitisation | - | 0.8922 | 89.22% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7323 | 73.23% |
| Acute Oral Toxicity (c) | III | 0.6590 | 65.90% |
| Estrogen receptor binding | + | 0.7973 | 79.73% |
| Androgen receptor binding | + | 0.7602 | 76.02% |
| Thyroid receptor binding | + | 0.5843 | 58.43% |
| Glucocorticoid receptor binding | + | 0.7570 | 75.70% |
| Aromatase binding | + | 0.6547 | 65.47% |
| PPAR gamma | + | 0.8112 | 81.12% |
| Honey bee toxicity | - | 0.6404 | 64.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9461 | 94.61% |
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 | 99.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 98.07% | 82.69% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.61% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.07% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.57% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.37% | 96.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.14% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.64% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.83% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.35% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.13% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.08% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.67% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 87.25% | 97.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.91% | 91.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.32% | 94.75% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.12% | 95.36% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.47% | 85.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.35% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.97% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.69% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.57% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.34% | 97.28% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.34% | 98.75% |
| CHEMBL268 | P43235 | Cathepsin K | 84.32% | 96.85% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.47% | 89.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.39% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.01% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.36% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.25% | 92.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.20% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.09% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.52% | 100.00% |
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 | 163063182 |
| LOTUS | LTS0251374 |
| wikiData | Q104200211 |