Methyl 2-hydroxy-2-(9-hydroxy-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-3-yl)propanoate
| Internal ID | 848a315b-0a08-43fb-846c-d2f9d7288c9c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | methyl 2-hydroxy-2-(9-hydroxy-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-3-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O4/c1-26(2)21-13-18-30(6)23(28(21,4)16-14-24(26)32)10-9-22-27(3)15-11-20(31(7,34)25(33)35-8)19(27)12-17-29(22,30)5/h19-24,32,34H,9-18H2,1-8H3 |
| InChI Key | BJLHPYYBDHEHHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O4 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 2-hydroxy-2-(9-hydroxy-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-3-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8757cdf0-8554-11ee-b2eb-0d6e53d98cec.jpg "2D Structure of Methyl 2-hydroxy-2-(9-hydroxy-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-3-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.6427 | 64.27% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8354 | 83.54% |
| OATP2B1 inhibitior | - | 0.5741 | 57.41% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | - | 0.3034 | 30.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.6567 | 65.67% |
| P-glycoprotein inhibitior | - | 0.5575 | 55.75% |
| P-glycoprotein substrate | - | 0.8812 | 88.12% |
| CYP3A4 substrate | + | 0.7246 | 72.46% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8033 | 80.33% |
| CYP3A4 inhibition | - | 0.7997 | 79.97% |
| CYP2C9 inhibition | - | 0.7330 | 73.30% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9672 | 96.72% |
| CYP1A2 inhibition | - | 0.6417 | 64.17% |
| CYP2C8 inhibition | - | 0.6004 | 60.04% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6974 | 69.74% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9267 | 92.67% |
| Skin irritation | + | 0.6003 | 60.03% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3692 | 36.92% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7162 | 71.62% |
| skin sensitisation | - | 0.8167 | 81.67% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8323 | 83.23% |
| Acute Oral Toxicity (c) | III | 0.5278 | 52.78% |
| Estrogen receptor binding | + | 0.6552 | 65.52% |
| Androgen receptor binding | + | 0.7548 | 75.48% |
| Thyroid receptor binding | + | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | + | 0.7167 | 71.67% |
| Aromatase binding | + | 0.7134 | 71.34% |
| PPAR gamma | + | 0.5480 | 54.80% |
| Honey bee toxicity | - | 0.6647 | 66.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 | 95.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.40% | 91.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.91% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.30% | 94.97% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.57% | 98.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.28% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.01% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.54% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.31% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.25% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.19% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.11% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.82% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.80% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.67% | 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 | 163012318 |
| LOTUS | LTS0050432 |
| wikiData | Q104937157 |