7beta,15alpha-Dihydroxy-22(29)-hopene
| Internal ID | 49472c38-81e3-48f5-ab57-8194d0a75386 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (3S,3aS,5S,5aR,5bR,6S,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5,6-diol |
| SMILES (Canonical) | CC(=C)C1CCC2(C1CC(C3(C2CCC4C3(C(CC5C4(CCCC5(C)C)C)O)C)C)O)C |
| SMILES (Isomeric) | CC(=C)[C@H]1CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)O)C |
| InChI | InChI=1S/C30H50O2/c1-18(2)19-12-15-27(5)20(19)16-24(31)29(7)21(27)10-11-22-28(6)14-9-13-26(3,4)23(28)17-25(32)30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28-,29+,30+/m1/s1 |
| InChI Key | XBRFAHRUYQHJIX-WZJQXFIWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:69629 |
| CHEMBL1928576 |
| rel-(7beta,15alpha)-hop-22(29)-ene-7,15-diol |
| Q27137970 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.5802 | 58.02% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5302 | 53.02% |
| OATP2B1 inhibitior | - | 0.5794 | 57.94% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.7990 | 79.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7588 | 75.88% |
| P-glycoprotein inhibitior | - | 0.7242 | 72.42% |
| P-glycoprotein substrate | - | 0.7523 | 75.23% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8480 | 84.80% |
| CYP2C9 inhibition | - | 0.9169 | 91.69% |
| CYP2C19 inhibition | - | 0.7838 | 78.38% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.7873 | 78.73% |
| CYP2C8 inhibition | - | 0.6090 | 60.90% |
| CYP inhibitory promiscuity | - | 0.6759 | 67.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5726 | 57.26% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8804 | 88.04% |
| Skin irritation | + | 0.6091 | 60.91% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5544 | 55.44% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | + | 0.5711 | 57.11% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8512 | 85.12% |
| Acute Oral Toxicity (c) | III | 0.4893 | 48.93% |
| Estrogen receptor binding | + | 0.7723 | 77.23% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | + | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | + | 0.7601 | 76.01% |
| Aromatase binding | + | 0.6930 | 69.30% |
| PPAR gamma | + | 0.5501 | 55.01% |
| Honey bee toxicity | - | 0.7799 | 77.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 97.95% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.25% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.80% | 96.61% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.07% | 97.64% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.61% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.02% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.61% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.93% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.75% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.73% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.41% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.62% | 93.04% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.26% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.01% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.81% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.09% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.82% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.76% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.45% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.29% | 92.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.20% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.19% | 95.58% |
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 | 56602465 |
| LOTUS | LTS0004967 |
| wikiData | Q27137970 |