Hopane-6Beta,7Beta,22-Triol
| Internal ID | 8174e8d3-2922-43db-8274-6f0f7131f3db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (3S,3aS,5aR,5bR,6R,7S,7aS,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-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]chrysene-6,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O3/c1-25(2)14-9-15-28(6)21-11-10-20-27(5)16-12-18(26(3,4)33)19(27)13-17-29(20,7)30(21,8)24(32)22(31)23(25)28/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20+,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1 |
| InChI Key | VYLJAYXZTOTZRR-QKJSLZMYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O3 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEBI:67965 |
| CHEMBL1774510 |
| (6beta,7beta)-hopane-6,7,22-triol |
| Q27136449 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | - | 0.6412 | 64.12% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7003 | 70.03% |
| OATP2B1 inhibitior | - | 0.5838 | 58.38% |
| OATP1B1 inhibitior | + | 0.8171 | 81.71% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5748 | 57.48% |
| P-glycoprotein inhibitior | - | 0.7036 | 70.36% |
| P-glycoprotein substrate | - | 0.8051 | 80.51% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.8705 | 87.05% |
| CYP2C9 inhibition | - | 0.7877 | 78.77% |
| CYP2C19 inhibition | - | 0.8199 | 81.99% |
| CYP2D6 inhibition | - | 0.9604 | 96.04% |
| CYP1A2 inhibition | - | 0.7113 | 71.13% |
| CYP2C8 inhibition | - | 0.5687 | 56.87% |
| CYP inhibitory promiscuity | - | 0.8826 | 88.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6366 | 63.66% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.5216 | 52.16% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6027 | 60.27% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6965 | 69.65% |
| skin sensitisation | - | 0.5891 | 58.91% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8490 | 84.90% |
| Acute Oral Toxicity (c) | III | 0.6480 | 64.80% |
| Estrogen receptor binding | + | 0.7545 | 75.45% |
| Androgen receptor binding | + | 0.7453 | 74.53% |
| Thyroid receptor binding | + | 0.6181 | 61.81% |
| Glucocorticoid receptor binding | + | 0.7465 | 74.65% |
| Aromatase binding | + | 0.7562 | 75.62% |
| PPAR gamma | + | 0.5558 | 55.58% |
| Honey bee toxicity | - | 0.8544 | 85.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 99.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.43% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.34% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.06% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.35% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.41% | 82.69% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.97% | 91.49% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.13% | 96.61% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.68% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.44% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.81% | 93.04% |
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 | 52951751 |
| LOTUS | LTS0110989 |
| wikiData | Q27136449 |