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]chrysen-12-ol
| Internal ID | 8f164b28-efa2-4bcd-8f43-8ea3f24a23e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | 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]chrysen-12-ol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2C(CC4C3(CCC5C4(CCC5C(C)(C)O)C)C)O)C)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC3(C2C(CC4C3(CCC5C4(CCC5C(C)(C)O)C)C)O)C)C)C |
| InChI | InChI=1S/C30H52O2/c1-25(2)13-9-14-28(6)22(25)12-17-30(8)24(28)21(31)18-23-27(5)15-10-19(26(3,4)32)20(27)11-16-29(23,30)7/h19-24,31-32H,9-18H2,1-8H3 |
| InChI Key | OKFHPDHACWZTSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O2 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 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]chrysen-12-ol](https://plantaedb.com/storage/docs/compounds/2023/11/301114b0-834e-11ee-9209-a1db5704e884.jpg "2D Structure of 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]chrysen-12-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.5632 | 56.32% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5674 | 56.74% |
| OATP2B1 inhibitior | - | 0.5831 | 58.31% |
| OATP1B1 inhibitior | + | 0.8137 | 81.37% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4714 | 47.14% |
| P-glycoprotein inhibitior | - | 0.7478 | 74.78% |
| P-glycoprotein substrate | - | 0.8612 | 86.12% |
| CYP3A4 substrate | + | 0.6920 | 69.20% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.7034 | 70.34% |
| CYP3A4 inhibition | - | 0.9227 | 92.27% |
| CYP2C9 inhibition | - | 0.8749 | 87.49% |
| CYP2C19 inhibition | - | 0.8829 | 88.29% |
| CYP2D6 inhibition | - | 0.9705 | 97.05% |
| CYP1A2 inhibition | + | 0.5611 | 56.11% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8875 | 88.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8901 | 89.01% |
| Skin irritation | + | 0.6020 | 60.20% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.8454 | 84.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6378 | 63.78% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6465 | 64.65% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8058 | 80.58% |
| Acute Oral Toxicity (c) | III | 0.8006 | 80.06% |
| Estrogen receptor binding | + | 0.8174 | 81.74% |
| Androgen receptor binding | + | 0.7277 | 72.77% |
| Thyroid receptor binding | + | 0.6275 | 62.75% |
| Glucocorticoid receptor binding | + | 0.7925 | 79.25% |
| Aromatase binding | + | 0.7384 | 73.84% |
| PPAR gamma | + | 0.5644 | 56.44% |
| Honey bee toxicity | - | 0.7517 | 75.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 | 99.39% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.97% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.87% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.79% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.22% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.20% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.14% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.07% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.19% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.86% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.58% | 92.94% |
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 | 162894857 |
| LOTUS | LTS0205175 |
| wikiData | Q105193511 |