4-Hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
| Internal ID | a45a0476-c069-4bf4-b2ab-eca96b0434b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | 4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O4/c1-25(2,34)18-11-15-27(4)22-10-9-21-26(3)13-8-14-28(5,24(32)33)20(26)12-16-29(21,6)30(22,7)17-19(31)23(18)27/h18-23,31,34H,8-17H2,1-7H3,(H,32,33) |
| InChI Key | UVMOVHJYWYVSKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/06b89820-8673-11ee-9a3d-3f12edc4ae4a.jpg "2D Structure of 4-Hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.6363 | 63.63% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8261 | 82.61% |
| OATP2B1 inhibitior | - | 0.5768 | 57.68% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.7883 | 78.83% |
| P-glycoprotein inhibitior | - | 0.6544 | 65.44% |
| P-glycoprotein substrate | - | 0.7738 | 77.38% |
| CYP3A4 substrate | + | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 0.8374 | 83.74% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.8887 | 88.87% |
| CYP2C9 inhibition | - | 0.9175 | 91.75% |
| CYP2C19 inhibition | - | 0.9635 | 96.35% |
| CYP2D6 inhibition | - | 0.9770 | 97.70% |
| CYP1A2 inhibition | - | 0.8505 | 85.05% |
| CYP2C8 inhibition | - | 0.6848 | 68.48% |
| CYP inhibitory promiscuity | - | 0.9731 | 97.31% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7169 | 71.69% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9306 | 93.06% |
| Skin irritation | + | 0.7425 | 74.25% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6430 | 64.30% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7384 | 73.84% |
| skin sensitisation | - | 0.7082 | 70.82% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8301 | 83.01% |
| Acute Oral Toxicity (c) | III | 0.7304 | 73.04% |
| Estrogen receptor binding | + | 0.6862 | 68.62% |
| Androgen receptor binding | + | 0.7374 | 73.74% |
| Thyroid receptor binding | + | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | + | 0.7918 | 79.18% |
| Aromatase binding | + | 0.7819 | 78.19% |
| PPAR gamma | + | 0.6586 | 65.86% |
| Honey bee toxicity | - | 0.8354 | 83.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 96.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.20% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.17% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.14% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.01% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.94% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.28% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.95% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.17% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.16% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.32% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.70% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.32% | 96.85% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.05% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.04% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12305015 |
| LOTUS | LTS0055768 |
| wikiData | Q105279967 |