(3R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
| Internal ID | 84011f06-7529-4b00-801c-857fa657368e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (3R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | CC(C)C1CCC2(C1(CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@]2([C@@]1(CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)C |
| InChI | InChI=1S/C31H54O/c1-20(2)21-12-16-30(8)24-11-10-23-27(5)15-14-25(32)26(3,4)22(27)13-17-29(23,7)31(24,9)19-18-28(21,30)6/h20-25,32H,10-19H2,1-9H3/t21-,22+,23-,24-,25+,27+,28-,29-,30-,31-/m1/s1 |
| InChI Key | VJFKCPKWBRWHGC-JQOWRPIHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H54O |
| Molecular Weight | 442.80 g/mol |
| Exact Mass | 442.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 8.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e8bb3880-80cc-11ee-84d8-4f6f36fba582.jpg "2D Structure of (3R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.5754 | 57.54% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4957 | 49.57% |
| OATP2B1 inhibitior | - | 0.5848 | 58.48% |
| OATP1B1 inhibitior | + | 0.9550 | 95.50% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5445 | 54.45% |
| P-glycoprotein inhibitior | - | 0.7190 | 71.90% |
| P-glycoprotein substrate | - | 0.9051 | 90.51% |
| CYP3A4 substrate | + | 0.5892 | 58.92% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.9232 | 92.32% |
| CYP2C9 inhibition | - | 0.7296 | 72.96% |
| CYP2C19 inhibition | - | 0.8298 | 82.98% |
| CYP2D6 inhibition | - | 0.9712 | 97.12% |
| CYP1A2 inhibition | - | 0.6166 | 61.66% |
| CYP2C8 inhibition | - | 0.9194 | 91.94% |
| CYP inhibitory promiscuity | - | 0.9145 | 91.45% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6216 | 62.16% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.8465 | 84.65% |
| Skin irritation | + | 0.7394 | 73.94% |
| Skin corrosion | - | 0.8860 | 88.60% |
| Ames mutagenesis | - | 0.8028 | 80.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5821 | 58.21% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7834 | 78.34% |
| skin sensitisation | + | 0.5829 | 58.29% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8547 | 85.47% |
| Acute Oral Toxicity (c) | III | 0.8025 | 80.25% |
| Estrogen receptor binding | + | 0.8171 | 81.71% |
| Androgen receptor binding | + | 0.7039 | 70.39% |
| Thyroid receptor binding | + | 0.6755 | 67.55% |
| Glucocorticoid receptor binding | + | 0.7939 | 79.39% |
| Aromatase binding | + | 0.7335 | 73.35% |
| PPAR gamma | + | 0.5347 | 53.47% |
| Honey bee toxicity | - | 0.6982 | 69.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9570 | 95.70% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.22% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.92% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.82% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.20% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.10% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.04% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.72% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.34% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.86% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.84% | 95.58% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.63% | 91.03% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.62% | 87.16% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.34% | 94.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.12% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.83% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.40% | 90.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.08% | 92.97% |
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 | 163186978 |
| LOTUS | LTS0264865 |
| wikiData | Q105287203 |