7,12-Dihydroxy-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5a-carbaldehyde
| Internal ID | ede0fe13-2d3d-4a52-b124-debe368911ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | 7,12-dihydroxy-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5a-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1C(CC3(C2C(CC4C3(CCC5C4(CCC5C(C)(C)O)C)C=O)O)C)O)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1C(CC3(C2C(CC4C3(CCC5C4(CCC5C(C)(C)O)C)C=O)O)C)O)C)C |
| InChI | InChI=1S/C30H50O4/c1-25(2)11-8-12-28(6)23(25)21(33)16-29(7)24(28)20(32)15-22-27(5)13-9-18(26(3,4)34)19(27)10-14-30(22,29)17-31/h17-24,32-34H,8-16H2,1-7H3 |
| InChI Key | HNKBWPYYJWLMQY-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 | 5.70 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7,12-Dihydroxy-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5a-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/e76a5540-853f-11ee-8661-17502b70d03d.jpg "2D Structure of 7,12-Dihydroxy-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5a-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.6422 | 64.22% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7939 | 79.39% |
| OATP2B1 inhibitior | - | 0.7214 | 72.14% |
| OATP1B1 inhibitior | + | 0.8048 | 80.48% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | - | 0.5376 | 53.76% |
| P-glycoprotein inhibitior | - | 0.6377 | 63.77% |
| P-glycoprotein substrate | - | 0.7146 | 71.46% |
| CYP3A4 substrate | + | 0.7272 | 72.72% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7244 | 72.44% |
| CYP3A4 inhibition | - | 0.8346 | 83.46% |
| CYP2C9 inhibition | - | 0.8771 | 87.71% |
| CYP2C19 inhibition | - | 0.9563 | 95.63% |
| CYP2D6 inhibition | - | 0.9738 | 97.38% |
| CYP1A2 inhibition | - | 0.7938 | 79.38% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9537 | 95.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6929 | 69.29% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9343 | 93.43% |
| Skin irritation | + | 0.7042 | 70.42% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4333 | 43.33% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6340 | 63.40% |
| skin sensitisation | - | 0.6844 | 68.44% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8554 | 85.54% |
| Acute Oral Toxicity (c) | III | 0.6785 | 67.85% |
| Estrogen receptor binding | + | 0.8177 | 81.77% |
| Androgen receptor binding | + | 0.7411 | 74.11% |
| Thyroid receptor binding | + | 0.6357 | 63.57% |
| Glucocorticoid receptor binding | + | 0.8090 | 80.90% |
| Aromatase binding | + | 0.7479 | 74.79% |
| PPAR gamma | + | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.7752 | 77.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 98.86% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.04% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.51% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.58% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.18% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.62% | 97.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.13% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.26% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.21% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.48% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.32% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.95% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.72% | 94.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.45% | 97.14% |
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 | 75971681 |
| LOTUS | LTS0015996 |
| wikiData | Q104168029 |