5a-(Hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-7,12-diol
| Internal ID | e17cbdc9-97f3-4614-8875-7c9d73f2b5ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | 5a-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-7,12-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O4/c1-25(2)11-8-12-28(6)23(25)21(33)16-29(7)24(28)20(32)15-22-27(5)13-9-18(26(3,4)34)19(27)10-14-30(22,29)17-31/h18-24,31-34H,8-17H2,1-7H3 |
| InChI Key | JRAYNDRWHLVRPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O4 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5a-(Hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-7,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/b2b2ab40-855a-11ee-82ff-1f068deb97cb.jpg "2D Structure of 5a-(Hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-7,12-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.6490 | 64.90% |
| Blood Brain Barrier | - | 0.5365 | 53.65% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6409 | 64.09% |
| OATP2B1 inhibitior | - | 0.5843 | 58.43% |
| OATP1B1 inhibitior | + | 0.7946 | 79.46% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7083 | 70.83% |
| BSEP inhibitior | - | 0.6615 | 66.15% |
| P-glycoprotein inhibitior | - | 0.7072 | 70.72% |
| P-glycoprotein substrate | - | 0.7350 | 73.50% |
| CYP3A4 substrate | + | 0.7035 | 70.35% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7378 | 73.78% |
| CYP3A4 inhibition | - | 0.7756 | 77.56% |
| CYP2C9 inhibition | - | 0.8719 | 87.19% |
| CYP2C19 inhibition | - | 0.9460 | 94.60% |
| CYP2D6 inhibition | - | 0.9683 | 96.83% |
| CYP1A2 inhibition | - | 0.8369 | 83.69% |
| CYP2C8 inhibition | + | 0.5504 | 55.04% |
| CYP inhibitory promiscuity | - | 0.8716 | 87.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7598 | 75.98% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8862 | 88.62% |
| Skin irritation | - | 0.6021 | 60.21% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5817 | 58.17% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5549 | 55.49% |
| skin sensitisation | - | 0.8032 | 80.32% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8299 | 82.99% |
| Acute Oral Toxicity (c) | III | 0.7565 | 75.65% |
| Estrogen receptor binding | + | 0.7832 | 78.32% |
| Androgen receptor binding | + | 0.7462 | 74.62% |
| Thyroid receptor binding | + | 0.5974 | 59.74% |
| Glucocorticoid receptor binding | + | 0.7518 | 75.18% |
| Aromatase binding | + | 0.7265 | 72.65% |
| PPAR gamma | + | 0.5530 | 55.30% |
| Honey bee toxicity | - | 0.8305 | 83.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9424 | 94.24% |
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 | 99.70% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.33% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.15% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.88% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.25% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.67% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.23% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.93% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.42% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.99% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.75% | 95.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.71% | 99.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.97% | 93.04% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.89% | 94.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.41% | 94.45% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.99% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.97% | 97.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.64% | 97.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.47% | 98.10% |
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 | 75971682 |
| LOTUS | LTS0197116 |
| wikiData | Q104169795 |