3beta,7beta-Dihydroxy-22(29)-hopene
| Internal ID | 40724d66-2828-4a18-a6f6-1cf0175bac0e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (3S,3aS,5aR,5bR,6S,7aR,9S,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-6,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)21(27)9-10-22-28(6)15-13-24(31)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 | WJRKSWSWERNJOC-HXLHWMEPSA-N |
| Popularity | 2 references 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 | 8.50 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:69630 |
| (3beta,7beta)-hop-22(29)-ene-3,7-diol |
| (3S,3aS,5aR,5bR,6S,7aR,9S,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-6,9-diol |
| (3S,3aS,5aR,5bR,6S,7aR,9S,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-6,9-diol |
| RefChem:95639 |
| Q27137971 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | - | 0.6048 | 60.48% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4940 | 49.40% |
| OATP2B1 inhibitior | - | 0.5777 | 57.77% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | - | 0.2792 | 27.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7523 | 75.23% |
| P-glycoprotein inhibitior | - | 0.7140 | 71.40% |
| P-glycoprotein substrate | - | 0.7778 | 77.78% |
| CYP3A4 substrate | + | 0.6546 | 65.46% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8394 | 83.94% |
| CYP2C9 inhibition | - | 0.9092 | 90.92% |
| CYP2C19 inhibition | - | 0.7881 | 78.81% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.8258 | 82.58% |
| CYP2C8 inhibition | - | 0.6339 | 63.39% |
| CYP inhibitory promiscuity | - | 0.7013 | 70.13% |
| UGT catelyzed | - | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5691 | 56.91% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9099 | 90.99% |
| Skin irritation | + | 0.5722 | 57.22% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5782 | 57.82% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | + | 0.5639 | 56.39% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8326 | 83.26% |
| Acute Oral Toxicity (c) | III | 0.5475 | 54.75% |
| Estrogen receptor binding | + | 0.7018 | 70.18% |
| Androgen receptor binding | + | 0.7245 | 72.45% |
| Thyroid receptor binding | + | 0.6145 | 61.45% |
| Glucocorticoid receptor binding | + | 0.7731 | 77.31% |
| Aromatase binding | + | 0.7113 | 71.13% |
| PPAR gamma | - | 0.4887 | 48.87% |
| Honey bee toxicity | - | 0.7010 | 70.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 94.31% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 93.50% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.27% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.89% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.52% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.48% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.08% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.08% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.71% | 95.38% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 85.45% | 95.42% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.95% | 98.10% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.46% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.80% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.12% | 97.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.48% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.82% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.11% | 96.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.05% | 92.86% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.65% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.00% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56602466 |
| LOTUS | LTS0147060 |
| wikiData | Q27137971 |