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-5,6-diol
| Internal ID | 7f0446c4-4c2c-4988-b729-291b35b60506 |
| 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]chrysene-5,6-diol |
| SMILES (Canonical) | CC1(CCCC2(C1CC(C3(C2CCC4C3(C(CC5C4(CCC5C(C)(C)O)C)O)C)C)O)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CC(C3(C2CCC4C3(C(CC5C4(CCC5C(C)(C)O)C)O)C)C)O)C)C |
| InChI | InChI=1S/C30H52O3/c1-25(2)13-9-14-28(6)21-11-10-20-27(5)15-12-18(26(3,4)33)19(27)16-23(31)29(20,7)30(21,8)24(32)17-22(25)28/h18-24,31-33H,9-17H2,1-8H3 |
| InChI Key | MUDIIOVXLJPGOB-UHFFFAOYSA-N |
| Popularity | 0 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 | 7.20 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| 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]chrysene-5,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/11fc4100-8653-11ee-8769-5dcd0706cf87.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]chrysene-5,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.6270 | 62.70% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6423 | 64.23% |
| OATP2B1 inhibitior | - | 0.5838 | 58.38% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5465 | 54.65% |
| P-glycoprotein inhibitior | - | 0.7263 | 72.63% |
| P-glycoprotein substrate | - | 0.8149 | 81.49% |
| CYP3A4 substrate | + | 0.6393 | 63.93% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.7034 | 70.34% |
| CYP3A4 inhibition | - | 0.9035 | 90.35% |
| CYP2C9 inhibition | - | 0.8779 | 87.79% |
| CYP2C19 inhibition | - | 0.9272 | 92.72% |
| CYP2D6 inhibition | - | 0.9741 | 97.41% |
| CYP1A2 inhibition | - | 0.7399 | 73.99% |
| CYP2C8 inhibition | - | 0.5825 | 58.25% |
| CYP inhibitory promiscuity | - | 0.9083 | 90.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6447 | 64.47% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | + | 0.6149 | 61.49% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.8079 | 80.79% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5965 | 59.65% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6840 | 68.40% |
| skin sensitisation | - | 0.5884 | 58.84% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9253 | 92.53% |
| Acute Oral Toxicity (c) | III | 0.6565 | 65.65% |
| Estrogen receptor binding | + | 0.7710 | 77.10% |
| Androgen receptor binding | + | 0.6993 | 69.93% |
| Thyroid receptor binding | + | 0.6416 | 64.16% |
| Glucocorticoid receptor binding | + | 0.7340 | 73.40% |
| Aromatase binding | + | 0.7421 | 74.21% |
| PPAR gamma | + | 0.6066 | 60.66% |
| Honey bee toxicity | - | 0.8151 | 81.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9657 | 96.57% |
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 | 98.89% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.96% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.51% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.17% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.65% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.61% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.06% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.07% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.86% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.11% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.89% | 95.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.74% | 96.77% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.46% | 94.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.34% | 92.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76372702 |
| LOTUS | LTS0203523 |
| wikiData | Q104172074 |